[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate

C14H10ClNO3 — CID 74945115

IUPAC[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=C1C=CC(=O)C=C1Cl
InChIInChI=1S/C14H10ClNO3/c1-9-4-2-3-5-11(9)14(18)19-16-13-7-6-10(17)8-12(13)15/h2-8H,1H3
InChIKeyGHJHNZIMAMWYQO-UHFFFAOYSA-N
MW275.69 g/mol
LogP2.77
Rot. Bonds2

About [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate

[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate (PubChem CID 74945115) has the molecular formula C14H10ClNO3 and a molecular weight of 275.69 g/mol. Its IUPAC name is [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate.

Molecular Properties

Compound Name[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate
PubChem CID74945115
Molecular FormulaC14H10ClNO3
Molecular Weight275.69 g/mol
Exact Mass275.03
IUPAC Name[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=C1C=CC(=O)C=C1Cl
InChIInChI=1S/C14H10ClNO3/c1-9-4-2-3-5-11(9)14(18)19-16-13-7-6-10(17)8-12(13)15/h2-8H,1H3
InChIKeyGHJHNZIMAMWYQO-UHFFFAOYSA-N
XLogP2.77
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate?
The IUPAC name of [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate (CID 74945115) is [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate.
What is the SMILES notation for [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate?
The canonical SMILES for [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate is Cc1ccccc1C(=O)ON=C1C=CC(=O)C=C1Cl.
What is the InChIKey of [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate?
The InChIKey is GHJHNZIMAMWYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3/c1-9-4-2-3-5-11(9)14(18)19-16-13-7-6-10(17)8-12(13)15/h2-8H,1H3.
What are the key properties of [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate?
[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate has a molecular weight of 275.69 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate is sourced from PubChem (CID 74945115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).