2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile

C20H12ClNO — CID 155569436

IUPAC2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(Cl)Oc2c(ccc3ccccc23)C1c1ccccc1
InChIInChI=1S/C20H12ClNO/c21-20-17(12-22)18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)23-20/h1-11,18H
InChIKeyCUQBWVMQXHUNOD-UHFFFAOYSA-N
MW317.78 g/mol
LogP5.34
Rot. Bonds1

About 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile

2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155569436) has the molecular formula C20H12ClNO and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155569436
Molecular FormulaC20H12ClNO
Molecular Weight317.78 g/mol
Exact Mass317.06
IUPAC Name2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(Cl)Oc2c(ccc3ccccc23)C1c1ccccc1
InChIInChI=1S/C20H12ClNO/c21-20-17(12-22)18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)23-20/h1-11,18H
InChIKeyCUQBWVMQXHUNOD-UHFFFAOYSA-N
XLogP5.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.78
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
CID 19101000
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1379850
2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 159425156
13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 102516616
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2840046
(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 40548919
2-amino-4-phenyl-4H-pyrano[2,3-f]quinoline-3-carbonitrile
CID 134110647
(4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile
CID 124891273

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile (CID 155569436) is 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(Cl)Oc2c(ccc3ccccc23)C1c1ccccc1.
What is the InChIKey of 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is CUQBWVMQXHUNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO/c21-20-17(12-22)18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)23-20/h1-11,18H.
What are the key properties of 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile?
2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 317.78 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155569436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).