5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine

C10H10BrN3O2 — CID 170466786

IUPAC5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
SMILESCc1c(C#CCCBr)cnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H10BrN3O2/c1-7-8(4-2-3-5-11)6-13-10(12)9(7)14(15)16/h6H,3,5H2,1H3,(H2,12,13)
InChIKeyQAFCOVBZGKBQTI-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.02
Rot. Bonds2

About 5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine

5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine (PubChem CID 170466786) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
PubChem CID170466786
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Name5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
SMILESCc1c(C#CCCBr)cnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H10BrN3O2/c1-7-8(4-2-3-5-11)6-13-10(12)9(7)14(15)16/h6H,3,5H2,1H3,(H2,12,13)
InChIKeyQAFCOVBZGKBQTI-UHFFFAOYSA-N
XLogP2.02
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170468411
5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine
CID 170466692
5-bromo-4-methyl-3-nitropyridin-2-amine;ethane
CID 143994172
3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487428
5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine
CID 170467874
methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate
CID 170466695
4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal
CID 170482542
5-bromo-4-methyl-3-nitropyridin-2-amine;4-methyl-3-nitropyridin-2-amine
CID 161111660
2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine
CID 170466433
4-methyl-3-nitro-5-(2,3,4,5,6-pentafluorophenyl)pyridin-2-amine
CID 133086486
1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene
CID 170466752
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine?
The IUPAC name of 5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine (CID 170466786) is 5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine is Cc1c(C#CCCBr)cnc(N)c1[N+](=O)[O-].
What is the InChIKey of 5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine?
The InChIKey is QAFCOVBZGKBQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c1-7-8(4-2-3-5-11)6-13-10(12)9(7)14(15)16/h6H,3,5H2,1H3,(H2,12,13).
What are the key properties of 5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine?
5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine has a molecular weight of 284.11 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 170466786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).