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

C13H12BrN3O2 — CID 24903272

IUPAC5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
SMILESCc1cccc(CNc2ncc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12BrN3O2/c1-9-3-2-4-10(5-9)7-15-13-12(17(18)19)6-11(14)8-16-13/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyIMXVUUFOIFKQCV-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.67
Rot. Bonds4

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

5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine (PubChem CID 24903272) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
PubChem CID24903272
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
SMILESCc1cccc(CNc2ncc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12BrN3O2/c1-9-3-2-4-10(5-9)7-15-13-12(17(18)19)6-11(14)8-16-13/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyIMXVUUFOIFKQCV-UHFFFAOYSA-N
XLogP3.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol
CID 133375916
N-benzyl-5-methyl-3-nitropyridin-2-amine
CID 24903143
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115698431
5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 142291935
5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine
CID 133471773
5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 103768218
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153
N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 103704940
5-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 61228843
6-hydrazinyl-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 80899344
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-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine (CID 24903272) is 5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine is Cc1cccc(CNc2ncc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine?
The InChIKey is IMXVUUFOIFKQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-9-3-2-4-10(5-9)7-15-13-12(17(18)19)6-11(14)8-16-13/h2-6,8H,7H2,1H3,(H,15,16).
What are the key properties of 5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine?
5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine has a molecular weight of 322.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 24903272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).