5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine

C13H11BrClN3O2 — CID 61415070

IUPAC5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
SMILESCN(Cc1ccccc1Cl)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrClN3O2/c1-17(8-9-4-2-3-5-11(9)15)13-12(18(19)20)6-10(14)7-16-13/h2-7H,8H2,1H3
InChIKeyMXSHGTFQRYEJKT-UHFFFAOYSA-N
MW356.61 g/mol
LogP4.04
Rot. Bonds4

About 5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine

5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine (PubChem CID 61415070) has the molecular formula C13H11BrClN3O2 and a molecular weight of 356.61 g/mol. Its IUPAC name is 5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
PubChem CID61415070
Molecular FormulaC13H11BrClN3O2
Molecular Weight356.61 g/mol
Exact Mass354.97
IUPAC Name5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
SMILESCN(Cc1ccccc1Cl)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrClN3O2/c1-17(8-9-4-2-3-5-11(9)15)13-12(18(19)20)6-10(14)7-16-13/h2-7H,8H2,1H3
InChIKeyMXSHGTFQRYEJKT-UHFFFAOYSA-N
XLogP4.04
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61455761
N-[(2-chlorophenyl)methyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 15405297
5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
CID 62980506
N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80898821
N-[(5-amino-2-chlorophenyl)methyl]-5-bromo-3-chloro-N-methylpyridin-2-amine
CID 103582930
5-bromo-N-(2-ethylphenyl)-3-nitropyridin-2-amine
CID 63463330
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
5-bromo-2-chloro-N-[(2-chlorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 62000635
5-amino-6-[(2-chlorophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81440145
5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
CID 63008221
5-(aminomethyl)-N-[(2-chlorophenyl)methyl]-N,3-dimethylpyridin-2-amine
CID 80630348

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine (CID 61415070) is 5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine is CN(Cc1ccccc1Cl)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine?
The InChIKey is MXSHGTFQRYEJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c1-17(8-9-4-2-3-5-11(9)15)13-12(18(19)20)6-10(14)7-16-13/h2-7H,8H2,1H3.
What are the key properties of 5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine?
5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine has a molecular weight of 356.61 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 61415070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).