2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine

C49H67BrCl2N8O6 — CID 158576833

IUPAC2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine
SMILESC/C=C/CCC.C=C(C)C.C=C(C)c1ncc(/C=C/CCC)cc1[N+](=O)[O-].C=C(C)c1ncc(Cl)cc1[N+](=O)[O-].CCCCCc1cnc(C(C)C)c(N)c1.O=[N+]([O-])c1cc(Cl)cnc1Br
InChIInChI=1S/C13H16N2O2.C13H22N2.C8H7ClN2O2.C6H12.C5H2BrClN2O2.C4H8/c1-4-5-6-7-11-8-12(15(16)17)13(10(2)3)14-9-11;1-4-5-6-7-11-8-12(14)13(10(2)3)15-9-11;1-5(2)8-7(11(12)13)3-6(9)4-10-8;1-3-5-6-4-2;6-5-4(9(10)11)1-3(7)2-8-5;1-4(2)3/h6-9H,2,4-5H2,1,3H3;8-10H,4-7,14H2,1-3H3;3-4H,1H2,2H3;3,5H,4,6H2,1-2H3;1-2H;1H2,2-3H3/b7-6+;;;5-3+;;
InChIKeyHSTNBWRCUPVVKP-MSBOFGPXSA-N
MW1014.93 g/mol
LogP16.38
Rot. Bonds15

About 2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine

2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine (PubChem CID 158576833) has the molecular formula C49H67BrCl2N8O6 and a molecular weight of 1014.93 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine.

Molecular Properties

Compound Name2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine
PubChem CID158576833
Molecular FormulaC49H67BrCl2N8O6
Molecular Weight1014.93 g/mol
Exact Mass1012.37
IUPAC Name2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine
SMILESC/C=C/CCC.C=C(C)C.C=C(C)c1ncc(/C=C/CCC)cc1[N+](=O)[O-].C=C(C)c1ncc(Cl)cc1[N+](=O)[O-].CCCCCc1cnc(C(C)C)c(N)c1.O=[N+]([O-])c1cc(Cl)cnc1Br
InChIInChI=1S/C13H16N2O2.C13H22N2.C8H7ClN2O2.C6H12.C5H2BrClN2O2.C4H8/c1-4-5-6-7-11-8-12(15(16)17)13(10(2)3)14-9-11;1-4-5-6-7-11-8-12(14)13(10(2)3)15-9-11;1-5(2)8-7(11(12)13)3-6(9)4-10-8;1-3-5-6-4-2;6-5-4(9(10)11)1-3(7)2-8-5;1-4(2)3/h6-9H,2,4-5H2,1,3H3;8-10H,4-7,14H2,1-3H3;3-4H,1H2,2H3;3,5H,4,6H2,1-2H3;1-2H;1H2,2-3H3/b7-6+;;;5-3+;;
InChIKeyHSTNBWRCUPVVKP-MSBOFGPXSA-N
XLogP16.38
TPSA207.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.93
LogP ≤ 516.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine with MolForge

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Related Compounds

3-Chloro-2-methylpyridine;3-chloro-4-methylpyridine;5-chloro-2-methylpyridine;2,5-dimethylpyridine;2-methyl-3-nitropyridine;2-methyl-5-nitropyridine;4-methyl-3-nitropyridine;2-methylpyridine;4-methylpyridine;2-methyl-3-(trifluoromethyl)pyridine;4-methyl-3-(trifluoromethyl)pyridine
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5-Bromo-2-(3-chloro-4-pyridinyl)-3-nitropyridine
CID 122686566
3-Bromo-2-(3-chloro-4-pyridinyl)-5-nitropyridine
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CID 157182020
5-Bromo-2-chloro-3-nitropyridine;2-chloro-1-fluoro-3-nitrobenzene;2-chloro-5-fluoro-3-nitropyridine;2-chloro-5-methyl-3-nitropyridine;2-chloro-6-methyl-3-nitropyridine;2-chloro-3-nitropyridine
CID 158316343
6-[(3-Aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline
CID 158420123
2-Bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
CID 158615116
6-[(3-Aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;ethane;3-[(5-nitro-2-pyridinyl)methyl]aniline
CID 158672481
2-Chloro-3-nitropyridin-4-amine;methane;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine
CID 158726621
6-Bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine
CID 158819275

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine?
The IUPAC name of 2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine (CID 158576833) is 2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine.
What is the SMILES notation for 2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine?
The canonical SMILES for 2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine is C/C=C/CCC.C=C(C)C.C=C(C)c1ncc(/C=C/CCC)cc1[N+](=O)[O-].C=C(C)c1ncc(Cl)cc1[N+](=O)[O-].CCCCCc1cnc(C(C)C)c(N)c1.O=[N+]([O-])c1cc(Cl)cnc1Br.
What is the InChIKey of 2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine?
The InChIKey is HSTNBWRCUPVVKP-MSBOFGPXSA-N. The full InChI is InChI=1S/C13H16N2O2.C13H22N2.C8H7ClN2O2.C6H12.C5H2BrClN2O2.C4H8/c1-4-5-6-7-11-8-12(15(16)17)13(10(2)3)14-9-11;1-4-5-6-7-11-8-12(14)13(10(2)3)15-9-11;1-5(2)8-7(11(12)13)3-6(9)4-10-8;1-3-5-6-4-2;6-5-4(9(10)11)1-3(7)2-8-5;1-4(2)3/h6-9H,2,4-5H2,1,3H3;8-10H,4-7,14H2,1-3H3;3-4H,1H2,2H3;3,5H,4,6H2,1-2H3;1-2H;1H2,2-3H3/b7-6+;;;5-3+;;.
What are the key properties of 2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine?
2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine has a molecular weight of 1014.93 g/mol, XLogP of 16.38, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine is sourced from PubChem (CID 158576833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).