4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid

C14H8Cl2N2O4 — CID 126101233

IUPAC4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C14H8Cl2N2O4/c15-11-4-2-10(18(21)22)5-9(11)7-17-13-6-8(14(19)20)1-3-12(13)16/h1-7H,(H,19,20)/b17-7+
InChIKeyGLKJAVAERNJZQE-REZTVBANSA-N
MW339.13 g/mol
LogP4.35
Rot. Bonds4

About 4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid

4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid (PubChem CID 126101233) has the molecular formula C14H8Cl2N2O4 and a molecular weight of 339.13 g/mol. Its IUPAC name is 4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid
PubChem CID126101233
Molecular FormulaC14H8Cl2N2O4
Molecular Weight339.13 g/mol
Exact Mass337.99
IUPAC Name4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C14H8Cl2N2O4/c15-11-4-2-10(18(21)22)5-9(11)7-17-13-6-8(14(19)20)1-3-12(13)16/h1-7H,(H,19,20)/b17-7+
InChIKeyGLKJAVAERNJZQE-REZTVBANSA-N
XLogP4.35
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
CID 137027268
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid
CID 137085922
2-[(2,5-dichlorophenyl)iminomethyl]-4-nitrophenol
CID 690802
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
CID 154757882
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
1-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)methanimine
CID 792316
methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate
CID 126102717
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
CID 9016544

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid (CID 126101233) is 4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid is O=C(O)c1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid?
The InChIKey is GLKJAVAERNJZQE-REZTVBANSA-N. The full InChI is InChI=1S/C14H8Cl2N2O4/c15-11-4-2-10(18(21)22)5-9(11)7-17-13-6-8(14(19)20)1-3-12(13)16/h1-7H,(H,19,20)/b17-7+.
What are the key properties of 4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid?
4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid has a molecular weight of 339.13 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 126101233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).