N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine

C12H10BrN3O2 — CID 61401634

IUPACN-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCc1cccc(Br)c1
InChIInChI=1S/C12H10BrN3O2/c13-10-3-1-2-9(6-10)7-15-11-4-5-14-8-12(11)16(17)18/h1-6,8H,7H2,(H,14,15)
InChIKeyBJDQRMUOEIIYGT-UHFFFAOYSA-N
MW308.13 g/mol
LogP3.36
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine

N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine (PubChem CID 61401634) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.13 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine
PubChem CID61401634
Molecular FormulaC12H10BrN3O2
Molecular Weight308.13 g/mol
Exact Mass307.00
IUPAC NameN-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCc1cccc(Br)c1
InChIInChI=1S/C12H10BrN3O2/c13-10-3-1-2-9(6-10)7-15-11-4-5-14-8-12(11)16(17)18/h1-6,8H,7H2,(H,14,15)
InChIKeyBJDQRMUOEIIYGT-UHFFFAOYSA-N
XLogP3.36
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 53.36
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

N-[(3-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707323
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine
CID 55062133
3-nitro-N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285246
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
3-[(3-bromophenyl)methylamino]-4-nitrobenzamide
CID 82991880
N-[(2-fluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10332195
3-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 104577455
3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid
CID 104573176

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine (CID 61401634) is N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine is O=[N+]([O-])c1cnccc1NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine?
The InChIKey is BJDQRMUOEIIYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c13-10-3-1-2-9(6-10)7-15-11-4-5-14-8-12(11)16(17)18/h1-6,8H,7H2,(H,14,15).
What are the key properties of N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine?
N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine has a molecular weight of 308.13 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 61401634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).