4-benzyl-6-bromo-3-nitropyridin-2-amine

C12H10BrN3O2 — CID 87407039

IUPAC4-benzyl-6-bromo-3-nitropyridin-2-amine
SMILESNc1nc(Br)cc(Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O2/c13-10-7-9(6-8-4-2-1-3-5-8)11(16(17)18)12(14)15-10/h1-5,7H,6H2,(H2,14,15)
InChIKeyPPFPKYNIBMBNQV-UHFFFAOYSA-N
MW308.13 g/mol
LogP2.93
Rot. Bonds3

About 4-benzyl-6-bromo-3-nitropyridin-2-amine

4-benzyl-6-bromo-3-nitropyridin-2-amine (PubChem CID 87407039) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.13 g/mol. Its IUPAC name is 4-benzyl-6-bromo-3-nitropyridin-2-amine.

Molecular Properties

Compound Name4-benzyl-6-bromo-3-nitropyridin-2-amine
PubChem CID87407039
Molecular FormulaC12H10BrN3O2
Molecular Weight308.13 g/mol
Exact Mass307.00
IUPAC Name4-benzyl-6-bromo-3-nitropyridin-2-amine
SMILESNc1nc(Br)cc(Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O2/c13-10-7-9(6-8-4-2-1-3-5-8)11(16(17)18)12(14)15-10/h1-5,7H,6H2,(H2,14,15)
InChIKeyPPFPKYNIBMBNQV-UHFFFAOYSA-N
XLogP2.93
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine
CID 67456631
4,6-dibenzyl-3-nitropyridine-2,5-diamine
CID 164532342
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate
CID 86614485
6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 91075958
N-benzyl-2,6-dibromo-3-nitropyridin-4-amine
CID 87304636
3-benzyl-5-hydroxy-2-nitrobenzaldehyde
CID 141034021
4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine
CID 87754784
2-amino-7-benzyl-8-nitrochromen-4-one
CID 158748294
2-benzyl-5-nitro-1,2,4-triazol-3-amine
CID 563426
2-benzyl-1-bromo-4-chloro-3-nitrobenzene
CID 141415217
5-benzyl-2-nitroaniline
CID 166873369
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-bromo-3-nitropyridin-2-amine?
The IUPAC name of 4-benzyl-6-bromo-3-nitropyridin-2-amine (CID 87407039) is 4-benzyl-6-bromo-3-nitropyridin-2-amine.
What is the SMILES notation for 4-benzyl-6-bromo-3-nitropyridin-2-amine?
The canonical SMILES for 4-benzyl-6-bromo-3-nitropyridin-2-amine is Nc1nc(Br)cc(Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-benzyl-6-bromo-3-nitropyridin-2-amine?
The InChIKey is PPFPKYNIBMBNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c13-10-7-9(6-8-4-2-1-3-5-8)11(16(17)18)12(14)15-10/h1-5,7H,6H2,(H2,14,15).
What are the key properties of 4-benzyl-6-bromo-3-nitropyridin-2-amine?
4-benzyl-6-bromo-3-nitropyridin-2-amine has a molecular weight of 308.13 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-bromo-3-nitropyridin-2-amine is sourced from PubChem (CID 87407039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).