5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine

C12H9BrClN3O2 — CID 103580153

IUPAC5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cccc(CNc2ncc(Br)cc2Cl)c1
InChIInChI=1S/C12H9BrClN3O2/c13-9-5-11(14)12(16-7-9)15-6-8-2-1-3-10(4-8)17(18)19/h1-5,7H,6H2,(H,15,16)
InChIKeyGREQOWGQXWEJOT-UHFFFAOYSA-N
MW342.58 g/mol
LogP4.02
Rot. Bonds4

About 5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine

5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine (PubChem CID 103580153) has the molecular formula C12H9BrClN3O2 and a molecular weight of 342.58 g/mol. Its IUPAC name is 5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
PubChem CID103580153
Molecular FormulaC12H9BrClN3O2
Molecular Weight342.58 g/mol
Exact Mass340.96
IUPAC Name5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cccc(CNc2ncc(Br)cc2Cl)c1
InChIInChI=1S/C12H9BrClN3O2/c13-9-5-11(14)12(16-7-9)15-6-8-2-1-3-10(4-8)17(18)19/h1-5,7H,6H2,(H,15,16)
InChIKeyGREQOWGQXWEJOT-UHFFFAOYSA-N
XLogP4.02
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.58
LogP ≤ 54.02
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

6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 114156694
5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903272
N-[(3-bromophenyl)methyl]-3,5-dichloropyridin-2-amine
CID 63541171
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851
6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
5-bromo-3-chloro-N-[(4-ethylphenyl)methyl]pyridin-2-amine
CID 106900156
N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine
CID 103582888
5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674697
N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103581646
2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678575
2-amino-5-bromo-N-[(3-nitrophenyl)methyl]pyridine-3-carboxamide
CID 62503690

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine (CID 103580153) is 5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine is O=[N+]([O-])c1cccc(CNc2ncc(Br)cc2Cl)c1.
What is the InChIKey of 5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine?
The InChIKey is GREQOWGQXWEJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O2/c13-9-5-11(14)12(16-7-9)15-6-8-2-1-3-10(4-8)17(18)19/h1-5,7H,6H2,(H,15,16).
What are the key properties of 5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine?
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine has a molecular weight of 342.58 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 103580153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).