(cyclohexylideneamino) 3-iodo-4-methylbenzoate

C14H16INO2 — CID 4948330

IUPAC(cyclohexylideneamino) 3-iodo-4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C2CCCCC2)cc1I
InChIInChI=1S/C14H16INO2/c1-10-7-8-11(9-13(10)15)14(17)18-16-12-5-3-2-4-6-12/h7-9H,2-6H2,1H3
InChIKeyQFKMMBYXVXNCEF-UHFFFAOYSA-N
MW357.19 g/mol
LogP4.08
Rot. Bonds2

About (cyclohexylideneamino) 3-iodo-4-methylbenzoate

(cyclohexylideneamino) 3-iodo-4-methylbenzoate (PubChem CID 4948330) has the molecular formula C14H16INO2 and a molecular weight of 357.19 g/mol. Its IUPAC name is (cyclohexylideneamino) 3-iodo-4-methylbenzoate.

Molecular Properties

Compound Name(cyclohexylideneamino) 3-iodo-4-methylbenzoate
PubChem CID4948330
Molecular FormulaC14H16INO2
Molecular Weight357.19 g/mol
Exact Mass357.02
IUPAC Name(cyclohexylideneamino) 3-iodo-4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C2CCCCC2)cc1I
InChIInChI=1S/C14H16INO2/c1-10-7-8-11(9-13(10)15)14(17)18-16-12-5-3-2-4-6-12/h7-9H,2-6H2,1H3
InChIKeyQFKMMBYXVXNCEF-UHFFFAOYSA-N
XLogP4.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (cyclohexylideneamino) 3-iodo-4-methylbenzoate?
The IUPAC name of (cyclohexylideneamino) 3-iodo-4-methylbenzoate (CID 4948330) is (cyclohexylideneamino) 3-iodo-4-methylbenzoate.
What is the SMILES notation for (cyclohexylideneamino) 3-iodo-4-methylbenzoate?
The canonical SMILES for (cyclohexylideneamino) 3-iodo-4-methylbenzoate is Cc1ccc(C(=O)ON=C2CCCCC2)cc1I.
What is the InChIKey of (cyclohexylideneamino) 3-iodo-4-methylbenzoate?
The InChIKey is QFKMMBYXVXNCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO2/c1-10-7-8-11(9-13(10)15)14(17)18-16-12-5-3-2-4-6-12/h7-9H,2-6H2,1H3.
What are the key properties of (cyclohexylideneamino) 3-iodo-4-methylbenzoate?
(cyclohexylideneamino) 3-iodo-4-methylbenzoate has a molecular weight of 357.19 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylideneamino) 3-iodo-4-methylbenzoate is sourced from PubChem (CID 4948330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).