[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate

C15H12INO3 — CID 5253994

IUPAC[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate
SMILESCC1=C(C)C(=NOC(=O)c2ccccc2I)C=CC1=O
InChIInChI=1S/C15H12INO3/c1-9-10(2)14(18)8-7-13(9)17-20-15(19)11-5-3-4-6-12(11)16/h3-8H,1-2H3
InChIKeyNBLWMPJFCMNCAI-UHFFFAOYSA-N
MW381.17 g/mol
LogP3.28
Rot. Bonds2

About [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate

[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate (PubChem CID 5253994) has the molecular formula C15H12INO3 and a molecular weight of 381.17 g/mol. Its IUPAC name is [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate.

Molecular Properties

Compound Name[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate
PubChem CID5253994
Molecular FormulaC15H12INO3
Molecular Weight381.17 g/mol
Exact Mass380.99
IUPAC Name[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate
SMILESCC1=C(C)C(=NOC(=O)c2ccccc2I)C=CC1=O
InChIInChI=1S/C15H12INO3/c1-9-10(2)14(18)8-7-13(9)17-20-15(19)11-5-3-4-6-12(11)16/h3-8H,1-2H3
InChIKeyNBLWMPJFCMNCAI-UHFFFAOYSA-N
XLogP3.28
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 53.28
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate?
The IUPAC name of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate (CID 5253994) is [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate.
What is the SMILES notation for [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate?
The canonical SMILES for [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate is CC1=C(C)C(=NOC(=O)c2ccccc2I)C=CC1=O.
What is the InChIKey of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate?
The InChIKey is NBLWMPJFCMNCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO3/c1-9-10(2)14(18)8-7-13(9)17-20-15(19)11-5-3-4-6-12(11)16/h3-8H,1-2H3.
What are the key properties of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate?
[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate has a molecular weight of 381.17 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate is sourced from PubChem (CID 5253994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).