4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine

C12H9Br2N3O2 — CID 24903288

IUPAC4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1c(Br)ccnc1NCc1cccc(Br)c1
InChIInChI=1S/C12H9Br2N3O2/c13-9-3-1-2-8(6-9)7-16-12-11(17(18)19)10(14)4-5-15-12/h1-6H,7H2,(H,15,16)
InChIKeyPICDUNVNFMTFKA-UHFFFAOYSA-N
MW387.03 g/mol
LogP4.13
Rot. Bonds4

About 4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine

4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine (PubChem CID 24903288) has the molecular formula C12H9Br2N3O2 and a molecular weight of 387.03 g/mol. Its IUPAC name is 4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine
PubChem CID24903288
Molecular FormulaC12H9Br2N3O2
Molecular Weight387.03 g/mol
Exact Mass384.91
IUPAC Name4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1c(Br)ccnc1NCc1cccc(Br)c1
InChIInChI=1S/C12H9Br2N3O2/c13-9-3-1-2-8(6-9)7-16-12-11(17(18)19)10(14)4-5-15-12/h1-6H,7H2,(H,15,16)
InChIKeyPICDUNVNFMTFKA-UHFFFAOYSA-N
XLogP4.13
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.03
LogP ≤ 54.13
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-(furan-2-ylmethyl)-3-nitropyridin-2-amine
CID 24903357
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903272
N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine
CID 61401634
3-[(3-bromophenyl)methylamino]-1-ethylpyrazin-2-one
CID 62940227
N-[(3-bromophenyl)methyl]-4-methylpyridin-2-amine
CID 53414444
6-hydrazinyl-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 80899344
N-[(3-bromophenyl)methyl]pyrimidin-4-amine
CID 61401223
4-methyl-N-[(4-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903275
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153
4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726833

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine (CID 24903288) is 4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine is O=[N+]([O-])c1c(Br)ccnc1NCc1cccc(Br)c1.
What is the InChIKey of 4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine?
The InChIKey is PICDUNVNFMTFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3O2/c13-9-3-1-2-8(6-9)7-16-12-11(17(18)19)10(14)4-5-15-12/h1-6H,7H2,(H,15,16).
What are the key properties of 4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine?
4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine has a molecular weight of 387.03 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 24903288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).