[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate

C15H12Cl2N2O2 — CID 5349217

IUPAC[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate
SMILESCc1cccc(/C(N)=N/OC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H12Cl2N2O2/c1-9-3-2-4-10(7-9)14(18)19-21-15(20)12-6-5-11(16)8-13(12)17/h2-8H,1H3,(H2,18,19)
InChIKeyYHCNOBOITOUQJZ-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.78
Rot. Bonds3

About [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate

[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate (PubChem CID 5349217) has the molecular formula C15H12Cl2N2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate
PubChem CID5349217
Molecular FormulaC15H12Cl2N2O2
Molecular Weight323.18 g/mol
Exact Mass322.03
IUPAC Name[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate
SMILESCc1cccc(/C(N)=N/OC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H12Cl2N2O2/c1-9-3-2-4-10(7-9)14(18)19-21-15(20)12-6-5-11(16)8-13(12)17/h2-8H,1H3,(H2,18,19)
InChIKeyYHCNOBOITOUQJZ-UHFFFAOYSA-N
XLogP3.78
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate?
The IUPAC name of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate (CID 5349217) is [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate?
The canonical SMILES for [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate is Cc1cccc(/C(N)=N/OC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate?
The InChIKey is YHCNOBOITOUQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O2/c1-9-3-2-4-10(7-9)14(18)19-21-15(20)12-6-5-11(16)8-13(12)17/h2-8H,1H3,(H2,18,19).
What are the key properties of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate?
[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate has a molecular weight of 323.18 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 5349217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).