4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile

C20H13ClN2O — CID 155566055

IUPAC4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3ccccc23)C(c2ccc(Cl)cc2)C1C#N
InChIInChI=1S/C20H13ClN2O/c21-14-8-5-13(6-9-14)18-16-10-7-12-3-1-2-4-15(12)19(16)24-20(23)17(18)11-22/h1-10,17-18,23H/b23-20-
InChIKeyBVJSMVOGVAGNRM-ATJXCDBQSA-N
MW332.79 g/mol
LogP5.13
Rot. Bonds1

About 4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile

4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile (PubChem CID 155566055) has the molecular formula C20H13ClN2O and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile
PubChem CID155566055
Molecular FormulaC20H13ClN2O
Molecular Weight332.79 g/mol
Exact Mass332.07
IUPAC Name4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3ccccc23)C(c2ccc(Cl)cc2)C1C#N
InChIInChI=1S/C20H13ClN2O/c21-14-8-5-13(6-9-14)18-16-10-7-12-3-1-2-4-15(12)19(16)24-20(23)17(18)11-22/h1-10,17-18,23H/b23-20-
InChIKeyBVJSMVOGVAGNRM-ATJXCDBQSA-N
XLogP5.13
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.79
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile (CID 155566055) is 4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile is [H]/N=C1\Oc2c(ccc3ccccc23)C(c2ccc(Cl)cc2)C1C#N.
What is the InChIKey of 4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
The InChIKey is BVJSMVOGVAGNRM-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H13ClN2O/c21-14-8-5-13(6-9-14)18-16-10-7-12-3-1-2-4-15(12)19(16)24-20(23)17(18)11-22/h1-10,17-18,23H/b23-20-.
What are the key properties of 4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile has a molecular weight of 332.79 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155566055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).