2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile

C20H12ClN3 — CID 16681031

IUPAC2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(ccc3ccccc32)c1-c1ccccc1Cl
InChIInChI=1S/C20H12ClN3/c21-17-8-4-3-7-14(17)18-15-10-9-12-5-1-2-6-13(12)19(15)24-20(23)16(18)11-22/h1-10H,(H2,23,24)
InChIKeyCRNHHEMTIATIMY-UHFFFAOYSA-N
MW329.79 g/mol
LogP5.16
Rot. Bonds1

About 2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile

2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile (PubChem CID 16681031) has the molecular formula C20H12ClN3 and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile
PubChem CID16681031
Molecular FormulaC20H12ClN3
Molecular Weight329.79 g/mol
Exact Mass329.07
IUPAC Name2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(ccc3ccccc32)c1-c1ccccc1Cl
InChIInChI=1S/C20H12ClN3/c21-17-8-4-3-7-14(17)18-15-10-9-12-5-1-2-6-13(12)19(15)24-20(23)16(18)11-22/h1-10H,(H2,23,24)
InChIKeyCRNHHEMTIATIMY-UHFFFAOYSA-N
XLogP5.16
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.79
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile (CID 16681031) is 2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile is N#Cc1c(N)nc2c(ccc3ccccc32)c1-c1ccccc1Cl.
What is the InChIKey of 2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile?
The InChIKey is CRNHHEMTIATIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3/c21-17-8-4-3-7-14(17)18-15-10-9-12-5-1-2-6-13(12)19(15)24-20(23)16(18)11-22/h1-10H,(H2,23,24).
What are the key properties of 2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile?
2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile has a molecular weight of 329.79 g/mol, XLogP of 5.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 16681031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).