(2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium

C13H9ClN2O3 — CID 134929390

IUPAC(2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium
SMILESO=C(O)c1ccccc1/[N+]([O-])=N/c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O3/c14-9-5-7-10(8-6-9)15-16(19)12-4-2-1-3-11(12)13(17)18/h1-8H,(H,17,18)/b16-15-
InChIKeyQQLFNSUXGGXPOP-NXVVXOECSA-N
MW276.68 g/mol
LogP3.96
Rot. Bonds3

About (2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium

(2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium (PubChem CID 134929390) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is (2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium.

Molecular Properties

Compound Name(2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium
PubChem CID134929390
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name(2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium
SMILESO=C(O)c1ccccc1/[N+]([O-])=N/c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O3/c14-9-5-7-10(8-6-9)15-16(19)12-4-2-1-3-11(12)13(17)18/h1-8H,(H,17,18)/b16-15-
InChIKeyQQLFNSUXGGXPOP-NXVVXOECSA-N
XLogP3.96
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dichlorobenzene;phthalic acid
CID 146444395
benzene;2-nitrobenzoic acid
CID 19891435
[2-(4-fluorobenzoyl)phenyl]-oxido-phenyliminoazanium
CID 72546196
sodium;hydride;2-nitrobenzoic acid
CID 173210089
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
(2-carboxy-6-chlorophenyl)-(2-carboxy-6-chlorophenyl)imino-oxidoazanium
CID 139968538
2-aminoethanol;2-nitrobenzoic acid
CID 158537748
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid
CID 71375858
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
4-chloro-2-[(2-nitrobenzoyl)amino]benzoic acid
CID 45436116
2-chlorobenzoic acid;terbium(3+);trichloride;hydrate
CID 174885949

Frequently Asked Questions

What is the IUPAC name of (2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium?
The IUPAC name of (2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium (CID 134929390) is (2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium.
What is the SMILES notation for (2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium?
The canonical SMILES for (2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium is O=C(O)c1ccccc1/[N+]([O-])=N/c1ccc(Cl)cc1.
What is the InChIKey of (2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium?
The InChIKey is QQLFNSUXGGXPOP-NXVVXOECSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c14-9-5-7-10(8-6-9)15-16(19)12-4-2-1-3-11(12)13(17)18/h1-8H,(H,17,18)/b16-15-.
What are the key properties of (2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium?
(2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium has a molecular weight of 276.68 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium is sourced from PubChem (CID 134929390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).