3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne

C47H66BrN15O8 — CID 157412019

IUPAC3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne
SMILESC#CC.CC.CC.CC.CC.CC.CC#Cc1cc([N+](=O)[O-])cnc1N.Cc1cc2cc(N)cnc2[nH]1.Cc1cc2cc([N+](=O)[O-])cnc2[nH]1.Nc1ccc([N+](=O)[O-])cn1.Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/2C8H7N3O2.C8H9N3.C5H4BrN3O2.C5H5N3O2.C3H4.5C2H6/c1-5-2-6-3-7(11(12)13)4-9-8(6)10-5;1-2-3-6-4-7(11(12)13)5-10-8(6)9;1-5-2-6-3-7(9)4-10-8(6)11-5;6-4-1-3(9(10)11)2-8-5(4)7;6-5-2-1-4(3-7-5)8(9)10;1-3-2;5*1-2/h2-4H,1H3,(H,9,10);4-5H,1H3,(H2,9,10);2-4H,9H2,1H3,(H,10,11);1-2H,(H2,7,8);1-3H,(H2,6,7);1H,2H3;5*1-2H3
InChIKeyBOJYPLGBRSYFHM-UHFFFAOYSA-N
MW1049.05 g/mol
LogP11.85
Rot. Bonds4

About 3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne

3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne (PubChem CID 157412019) has the molecular formula C47H66BrN15O8 and a molecular weight of 1049.05 g/mol. Its IUPAC name is 3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne.

Molecular Properties

Compound Name3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne
PubChem CID157412019
Molecular FormulaC47H66BrN15O8
Molecular Weight1049.05 g/mol
Exact Mass1047.44
IUPAC Name3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne
SMILESC#CC.CC.CC.CC.CC.CC.CC#Cc1cc([N+](=O)[O-])cnc1N.Cc1cc2cc(N)cnc2[nH]1.Cc1cc2cc([N+](=O)[O-])cnc2[nH]1.Nc1ccc([N+](=O)[O-])cn1.Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/2C8H7N3O2.C8H9N3.C5H4BrN3O2.C5H5N3O2.C3H4.5C2H6/c1-5-2-6-3-7(11(12)13)4-9-8(6)10-5;1-2-3-6-4-7(11(12)13)5-10-8(6)9;1-5-2-6-3-7(9)4-10-8(6)11-5;6-4-1-3(9(10)11)2-8-5(4)7;6-5-2-1-4(3-7-5)8(9)10;1-3-2;5*1-2/h2-4H,1H3,(H,9,10);4-5H,1H3,(H2,9,10);2-4H,9H2,1H3,(H,10,11);1-2H,(H2,7,8);1-3H,(H2,6,7);1H,2H3;5*1-2H3
InChIKeyBOJYPLGBRSYFHM-UHFFFAOYSA-N
XLogP11.85
TPSA372.67 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001049.05
LogP ≤ 511.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 157077260
CID 157077260
6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;6-bromo-1H-pyrrolo[2,3-b]pyridine
CID 157234341
3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine
CID 157407467
5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;5-(5-nitro-2-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid
CID 157730625
1-(5-Amino-4-ethyl-2-pyridinyl)piperidine-3-carbonitrile;2-bromo-4-ethyl-5-nitropyridine;1-[4-ethyl-5-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]-2-pyridinyl]piperidine-3-carbonitrile;1-[4-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]-2-pyridinyl]piperidine-3-carbonitrile;1-(4-ethyl-5-nitro-2-pyridinyl)piperidine-3-carbonitrile;piperidine-3-carbonitrile
CID 157820307
12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine
CID 158029458
6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine
CID 158433179
4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine
CID 158532927
12-Bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 158827859
4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen
CID 159293272
5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 159622474
5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine
CID 159643879

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne?
The IUPAC name of 3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne (CID 157412019) is 3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne.
What is the SMILES notation for 3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne?
The canonical SMILES for 3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne is C#CC.CC.CC.CC.CC.CC.CC#Cc1cc([N+](=O)[O-])cnc1N.Cc1cc2cc(N)cnc2[nH]1.Cc1cc2cc([N+](=O)[O-])cnc2[nH]1.Nc1ccc([N+](=O)[O-])cn1.Nc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne?
The InChIKey is BOJYPLGBRSYFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7N3O2.C8H9N3.C5H4BrN3O2.C5H5N3O2.C3H4.5C2H6/c1-5-2-6-3-7(11(12)13)4-9-8(6)10-5;1-2-3-6-4-7(11(12)13)5-10-8(6)9;1-5-2-6-3-7(9)4-10-8(6)11-5;6-4-1-3(9(10)11)2-8-5(4)7;6-5-2-1-4(3-7-5)8(9)10;1-3-2;5*1-2/h2-4H,1H3,(H,9,10);4-5H,1H3,(H2,9,10);2-4H,9H2,1H3,(H,10,11);1-2H,(H2,7,8);1-3H,(H2,6,7);1H,2H3;5*1-2H3.
What are the key properties of 3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne?
3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne has a molecular weight of 1049.05 g/mol, XLogP of 11.85, 4 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne is sourced from PubChem (CID 157412019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).