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

C20H13ClN2O — CID 146048253

IUPAC3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(Nc2ccc(Cl)cc2)Oc2ccc3ccccc3c2C1
InChIInChI=1S/C20H13ClN2O/c21-15-6-8-16(9-7-15)23-20-14(12-22)11-18-17-4-2-1-3-13(17)5-10-19(18)24-20/h1-10,23H,11H2
InChIKeyVACGSWWMPKNRRW-UHFFFAOYSA-N
MW332.79 g/mol
LogP5.28
Rot. Bonds2

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

3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 146048253) has the molecular formula C20H13ClN2O and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID146048253
Molecular FormulaC20H13ClN2O
Molecular Weight332.79 g/mol
Exact Mass332.07
IUPAC Name3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(Nc2ccc(Cl)cc2)Oc2ccc3ccccc3c2C1
InChIInChI=1S/C20H13ClN2O/c21-15-6-8-16(9-7-15)23-20-14(12-22)11-18-17-4-2-1-3-13(17)5-10-19(18)24-20/h1-10,23H,11H2
InChIKeyVACGSWWMPKNRRW-UHFFFAOYSA-N
XLogP5.28
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.79
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

12H-benzo[a]xanthene;hydrate
CID 174249358
[3-(naphthalen-1-ylamino)-1H-benzo[f]chromen-2-yl]-phenylmethanone
CID 146048375
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
14-chloro-13,15-dioxa-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene
CID 20820440
2-N-(4-chlorophenyl)-3-N-naphthalen-1-ylquinoxaline-2,3-diamine
CID 143894393
13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
CID 102343916
10-(trifluoromethyl)-12H-benzo[a]xanthene
CID 145218465
[3-(benzylamino)-1H-benzo[f]chromen-2-yl]-phenylmethanone
CID 146048336
N-(4-chlorophenyl)-4-naphthalen-2-ylaniline
CID 58202585
13,13-dichloro-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
CID 154926374
10,12-dihydrobenzo[a]xanthen-9-one
CID 68748941
13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
CID 154926383

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile (CID 146048253) is 3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile is N#CC1=C(Nc2ccc(Cl)cc2)Oc2ccc3ccccc3c2C1.
What is the InChIKey of 3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is VACGSWWMPKNRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O/c21-15-6-8-16(9-7-15)23-20-14(12-22)11-18-17-4-2-1-3-13(17)5-10-19(18)24-20/h1-10,23H,11H2.
What are the key properties of 3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile?
3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 332.79 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 146048253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).