3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile

C20H13ClN2O — CID 3121296

IUPAC3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2O/c21-14-8-5-13(6-9-14)18-16(11-22)20(23)24-17-10-7-12-3-1-2-4-15(12)19(17)18/h1-10,18H,23H2
InChIKeyDBRWCJMCBIPJAJ-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.71
Rot. Bonds1

About 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile

3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 3121296) has the molecular formula C20H13ClN2O and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID3121296
Molecular FormulaC20H13ClN2O
Molecular Weight332.79 g/mol
Exact Mass332.07
IUPAC Name3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2O/c21-14-8-5-13(6-9-14)18-16(11-22)20(23)24-17-10-7-12-3-1-2-4-15(12)19(17)18/h1-10,18H,23H2
InChIKeyDBRWCJMCBIPJAJ-UHFFFAOYSA-N
XLogP4.71
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 3121296) is 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile is N#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is DBRWCJMCBIPJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O/c21-14-8-5-13(6-9-14)18-16(11-22)20(23)24-17-10-7-12-3-1-2-4-15(12)19(17)18/h1-10,18H,23H2.
What are the key properties of 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile?
3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 332.79 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 3121296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).