5-chloro-2-(3,4-dinitrophenyl)benzoic acid

C13H7ClN2O6 — CID 174261890

IUPAC5-chloro-2-(3,4-dinitrophenyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClN2O6/c14-8-2-3-9(10(6-8)13(17)18)7-1-4-11(15(19)20)12(5-7)16(21)22/h1-6H,(H,17,18)
InChIKeyDMHWOCASVWYJJC-UHFFFAOYSA-N
MW322.66 g/mol
LogP3.52
Rot. Bonds4

About 5-chloro-2-(3,4-dinitrophenyl)benzoic acid

5-chloro-2-(3,4-dinitrophenyl)benzoic acid (PubChem CID 174261890) has the molecular formula C13H7ClN2O6 and a molecular weight of 322.66 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dinitrophenyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3,4-dinitrophenyl)benzoic acid
PubChem CID174261890
Molecular FormulaC13H7ClN2O6
Molecular Weight322.66 g/mol
Exact Mass322.00
IUPAC Name5-chloro-2-(3,4-dinitrophenyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClN2O6/c14-8-2-3-9(10(6-8)13(17)18)7-1-4-11(15(19)20)12(5-7)16(21)22/h1-6H,(H,17,18)
InChIKeyDMHWOCASVWYJJC-UHFFFAOYSA-N
XLogP3.52
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.66
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-chloro-2-(4-nitrophenyl)benzoic acid
CID 175503510
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
2-chloro-4-(2-nitrophenyl)benzoic acid
CID 70699639
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid
CID 17015024
5-chloro-2-(3,5-difluorophenyl)benzoic acid
CID 82107209
5-chloro-2-(3-methoxyphenyl)benzoic acid
CID 39232676
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4-dinitrophenyl)benzoic acid?
The IUPAC name of 5-chloro-2-(3,4-dinitrophenyl)benzoic acid (CID 174261890) is 5-chloro-2-(3,4-dinitrophenyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(3,4-dinitrophenyl)benzoic acid?
The canonical SMILES for 5-chloro-2-(3,4-dinitrophenyl)benzoic acid is O=C(O)c1cc(Cl)ccc1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 5-chloro-2-(3,4-dinitrophenyl)benzoic acid?
The InChIKey is DMHWOCASVWYJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O6/c14-8-2-3-9(10(6-8)13(17)18)7-1-4-11(15(19)20)12(5-7)16(21)22/h1-6H,(H,17,18).
What are the key properties of 5-chloro-2-(3,4-dinitrophenyl)benzoic acid?
5-chloro-2-(3,4-dinitrophenyl)benzoic acid has a molecular weight of 322.66 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4-dinitrophenyl)benzoic acid is sourced from PubChem (CID 174261890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).