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

C20H13ClN2O — CID 818621

IUPAC(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccc(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/t18-/m1/s1
InChIKeyDBRWCJMCBIPJAJ-GOSISDBHSA-N
MW332.79 g/mol
LogP4.71
Rot. Bonds1

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

(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 818621) has the molecular formula C20H13ClN2O and a molecular weight of 332.79 g/mol. Its IUPAC name is (1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID818621
Molecular FormulaC20H13ClN2O
Molecular Weight332.79 g/mol
Exact Mass332.07
IUPAC Name(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccc(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/t18-/m1/s1
InChIKeyDBRWCJMCBIPJAJ-GOSISDBHSA-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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Related Compounds

(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968484
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 4632257
(1S)-3-amino-1-naphthalen-1-yl-1H-benzo[f]chromene-2-carbonitrile
CID 689158
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413
3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carbonitrile
CID 2839492
(1S)-3-amino-1-(3-bromophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 6989223
(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 968497
3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 5300991
(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968492
(1R)-3-amino-1-propan-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 124672186

Frequently Asked Questions

What is the IUPAC name of (1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of (1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 818621) is (1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for (1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for (1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile is N#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is DBRWCJMCBIPJAJ-GOSISDBHSA-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/t18-/m1/s1.
What are the key properties of (1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile?
(1S)-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 (1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 818621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).