3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid

C14H10ClN3O4 — CID 78596969

IUPAC3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1cccc(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10ClN3O4/c15-12-5-4-9(6-13(12)18(21)22)8-16-17-11-3-1-2-10(7-11)14(19)20/h1-8,17H,(H,19,20)
InChIKeyBKQRHBOYWBAKOP-UHFFFAOYSA-N
MW319.70 g/mol
LogP3.39
Rot. Bonds5

About 3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid

3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 78596969) has the molecular formula C14H10ClN3O4 and a molecular weight of 319.70 g/mol. Its IUPAC name is 3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID78596969
Molecular FormulaC14H10ClN3O4
Molecular Weight319.70 g/mol
Exact Mass319.04
IUPAC Name3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1cccc(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10ClN3O4/c15-12-5-4-9(6-13(12)18(21)22)8-16-17-11-3-1-2-10(7-11)14(19)20/h1-8,17H,(H,19,20)
InChIKeyBKQRHBOYWBAKOP-UHFFFAOYSA-N
XLogP3.39
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 84924393
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methylaniline
CID 18269387
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]benzamide
CID 693438
3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596939
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110505397
2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzoic acid
CID 135775232
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-methylaniline
CID 9014699
(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 19165148
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]acridin-9-amine
CID 44715031
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid (CID 78596969) is 3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid is O=C(O)c1cccc(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is BKQRHBOYWBAKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4/c15-12-5-4-9(6-13(12)18(21)22)8-16-17-11-3-1-2-10(7-11)14(19)20/h1-8,17H,(H,19,20).
What are the key properties of 3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid?
3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 319.70 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 78596969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).