5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine

C13H12BrN3O2 — CID 63462334

IUPAC5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
SMILESCc1ccc(Nc2ncc(Br)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C13H12BrN3O2/c1-8-3-4-11(5-9(8)2)16-13-12(17(18)19)6-10(14)7-15-13/h3-7H,1-2H3,(H,15,16)
InChIKeyAPHPADSTCNSRAS-UHFFFAOYSA-N
MW322.16 g/mol
LogP4.11
Rot. Bonds3

About 5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine

5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine (PubChem CID 63462334) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
PubChem CID63462334
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
SMILESCc1ccc(Nc2ncc(Br)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C13H12BrN3O2/c1-8-3-4-11(5-9(8)2)16-13-12(17(18)19)6-10(14)7-15-13/h3-7H,1-2H3,(H,15,16)
InChIKeyAPHPADSTCNSRAS-UHFFFAOYSA-N
XLogP4.11
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 54.11
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

5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid
CID 63652651
5-bromo-N-(4-bromophenyl)-3-nitropyridin-2-amine
CID 63462190
5-bromo-N-(4-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375081
4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile
CID 107793116
N-(5-bromo-3-nitro-2-pyridinyl)-4-methyl-1,3-thiazol-2-amine
CID 61373220
5-bromo-N-(2-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375655
5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine
CID 66342408
5-bromo-N-(2-ethylphenyl)-3-nitropyridin-2-amine
CID 63463330
4-N-(5-methyl-3-nitro-2-pyridinyl)benzene-1,4-diamine
CID 66279805
5-bromo-3-nitro-N-(2-propan-2-ylphenyl)pyridin-2-amine
CID 63462837
N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine
CID 2858015
5-bromo-N-(2,4-difluorophenyl)-3-nitropyridin-2-amine
CID 61375850

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine (CID 63462334) is 5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine is Cc1ccc(Nc2ncc(Br)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of 5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine?
The InChIKey is APHPADSTCNSRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-8-3-4-11(5-9(8)2)16-13-12(17(18)19)6-10(14)7-15-13/h3-7H,1-2H3,(H,15,16).
What are the key properties of 5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine?
5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine has a molecular weight of 322.16 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 63462334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).