3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid

C13H8BrCl2N3O4 — CID 89404961

IUPAC3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(NCc2ccccc2[N+](=O)[O-])c1Br
InChIInChI=1S/C13H8BrCl2N3O4/c14-8-10(9(15)12(16)18-11(8)13(20)21)17-5-6-3-1-2-4-7(6)19(22)23/h1-4H,5H2,(H,17,18)(H,20,21)
InChIKeySBFVXAKQZBJIQK-UHFFFAOYSA-N
MW421.03 g/mol
LogP4.37
Rot. Bonds5

About 3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid

3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid (PubChem CID 89404961) has the molecular formula C13H8BrCl2N3O4 and a molecular weight of 421.03 g/mol. Its IUPAC name is 3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid
PubChem CID89404961
Molecular FormulaC13H8BrCl2N3O4
Molecular Weight421.03 g/mol
Exact Mass418.91
IUPAC Name3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(NCc2ccccc2[N+](=O)[O-])c1Br
InChIInChI=1S/C13H8BrCl2N3O4/c14-8-10(9(15)12(16)18-11(8)13(20)21)17-5-6-3-1-2-4-7(6)19(22)23/h1-4H,5H2,(H,17,18)(H,20,21)
InChIKeySBFVXAKQZBJIQK-UHFFFAOYSA-N
XLogP4.37
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.03
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine
CID 114156678
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150
2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid
CID 107281821
4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28596634
2-bromo-6-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 103741870
(2-nitrophenyl)methylcarbamic acid
CID 18621803
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
3-chloro-2-[(2-nitrophenyl)methylamino]benzonitrile
CID 133317807
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate
CID 87341303

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid (CID 89404961) is 3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid is O=C(O)c1nc(Cl)c(Cl)c(NCc2ccccc2[N+](=O)[O-])c1Br.
What is the InChIKey of 3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid?
The InChIKey is SBFVXAKQZBJIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2N3O4/c14-8-10(9(15)12(16)18-11(8)13(20)21)17-5-6-3-1-2-4-7(6)19(22)23/h1-4H,5H2,(H,17,18)(H,20,21).
What are the key properties of 3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid?
3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid has a molecular weight of 421.03 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 89404961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).