5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine

C10H11BrN2O2 — CID 170497793

IUPAC5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
SMILESCc1ncc(C=CCCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O2/c1-8-10(13(14)15)6-9(7-12-8)4-2-3-5-11/h2,4,6-7H,3,5H2,1H3
InChIKeySNBWXPVFBDIKEB-UHFFFAOYSA-N
MW271.11 g/mol
LogP3.10
Rot. Bonds4

About 5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine

5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine (PubChem CID 170497793) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is 5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine.

Molecular Properties

Compound Name5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
PubChem CID170497793
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Name5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
SMILESCc1ncc(C=CCCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O2/c1-8-10(13(14)15)6-9(7-12-8)4-2-3-5-11/h2,4,6-7H,3,5H2,1H3
InChIKeySNBWXPVFBDIKEB-UHFFFAOYSA-N
XLogP3.10
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
CID 170496101
3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
CID 169455515
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903
4-(4-bromobut-1-enyl)-2-fluoro-6-nitrophenol
CID 170498109
5-(4-bromobut-1-enyl)-2-nitrophenol
CID 170497905
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
2-methyl-5-(6-methyl-5-nitro-3-pyridinyl)-3-nitropyridine
CID 66524275
2,5-dimethyl-3-nitropyridine
CID 12626468
3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169473911
1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170498072
2-methyl-3-nitro-5-(piperidin-4-ylidenemethyl)pyridine
CID 134589257
2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline
CID 170498041

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine?
The IUPAC name of 5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine (CID 170497793) is 5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine.
What is the SMILES notation for 5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine?
The canonical SMILES for 5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine is Cc1ncc(C=CCCBr)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine?
The InChIKey is SNBWXPVFBDIKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c1-8-10(13(14)15)6-9(7-12-8)4-2-3-5-11/h2,4,6-7H,3,5H2,1H3.
What are the key properties of 5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine?
5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine has a molecular weight of 271.11 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine is sourced from PubChem (CID 170497793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).