5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine

C11H15BrN4O2 — CID 103768221

IUPAC5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
SMILESCN1CCCC1CNc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN4O2/c1-15-4-2-3-9(15)7-14-11-10(16(17)18)5-8(12)6-13-11/h5-6,9H,2-4,7H2,1H3,(H,13,14)
InChIKeyIHQPHAYGNGLCFL-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.26
Rot. Bonds4

About 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine

5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 103768221) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
PubChem CID103768221
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
SMILESCN1CCCC1CNc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN4O2/c1-15-4-2-3-9(15)7-14-11-10(16(17)18)5-8(12)6-13-11/h5-6,9H,2-4,7H2,1H3,(H,13,14)
InChIKeyIHQPHAYGNGLCFL-UHFFFAOYSA-N
XLogP2.26
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydrazinyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 106026114
5-bromo-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 62542196
5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine
CID 61227289
4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 106029026
5-bromo-N-(2-cyclopentylethyl)-3-nitropyridin-2-amine
CID 61227864
3,5-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-2-amine
CID 106026698
5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
CID 61227669
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
5-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 61228843
6-hydrazinyl-N-[(1-methylpiperidin-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 80903432
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
N-(5-bromo-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 113282676

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine (CID 103768221) is 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine is CN1CCCC1CNc1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is IHQPHAYGNGLCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-15-4-2-3-9(15)7-14-11-10(16(17)18)5-8(12)6-13-11/h5-6,9H,2-4,7H2,1H3,(H,13,14).
What are the key properties of 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine?
5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 315.17 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 103768221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).