2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid

C15H12ClN3O4 — CID 4300959

IUPAC2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
SMILESCC(=NNc1ccc(Cl)c(C(=O)O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClN3O4/c1-9(10-2-5-12(6-3-10)19(22)23)17-18-11-4-7-14(16)13(8-11)15(20)21/h2-8,18H,1H3,(H,20,21)
InChIKeyHXPNKJHMEJFPSX-UHFFFAOYSA-N
MW333.73 g/mol
LogP3.78
Rot. Bonds5

About 2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid

2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid (PubChem CID 4300959) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is 2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
PubChem CID4300959
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Name2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
SMILESCC(=NNc1ccc(Cl)c(C(=O)O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClN3O4/c1-9(10-2-5-12(6-3-10)19(22)23)17-18-11-4-7-14(16)13(8-11)15(20)21/h2-8,18H,1H3,(H,20,21)
InChIKeyHXPNKJHMEJFPSX-UHFFFAOYSA-N
XLogP3.78
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.78
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

4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
2-chloro-5-[(2Z)-2-[1-(2,5-dichlorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 6300123
N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
CID 607339
5-[(2Z)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-2-chlorobenzoate
CID 7416836
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-4-nitrobenzamide
CID 5438350
CID 161054765
CID 161054765
N-[1-(2,4-dimethylphenyl)ethylideneamino]-4-nitroaniline
CID 3579160
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
2-chloro-5-[(4-nitrobenzoyl)amino]benzoate
CID 7473349
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid (CID 4300959) is 2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid is CC(=NNc1ccc(Cl)c(C(=O)O)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid?
The InChIKey is HXPNKJHMEJFPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c1-9(10-2-5-12(6-3-10)19(22)23)17-18-11-4-7-14(16)13(8-11)15(20)21/h2-8,18H,1H3,(H,20,21).
What are the key properties of 2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid?
2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid has a molecular weight of 333.73 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 4300959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).