4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile

C13H7ClN4 — CID 141402155

IUPAC4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile
SMILESN#Cc1ccc2c(c1)CC1=NC=CC(Cl)=NC1=N2
InChIInChI=1S/C13H7ClN4/c14-12-3-4-16-11-6-9-5-8(7-15)1-2-10(9)17-13(11)18-12/h1-5H,6H2
InChIKeyCLWWUCLBKBIKLO-UHFFFAOYSA-N
MW254.68 g/mol
LogP2.75
Rot. Bonds

About 4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile

4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile (PubChem CID 141402155) has the molecular formula C13H7ClN4 and a molecular weight of 254.68 g/mol. Its IUPAC name is 4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile.

Molecular Properties

Compound Name4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile
PubChem CID141402155
Molecular FormulaC13H7ClN4
Molecular Weight254.68 g/mol
Exact Mass254.04
IUPAC Name4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile
SMILESN#Cc1ccc2c(c1)CC1=NC=CC(Cl)=NC1=N2
InChIInChI=1S/C13H7ClN4/c14-12-3-4-16-11-6-9-5-8(7-15)1-2-10(9)17-13(11)18-12/h1-5H,6H2
InChIKeyCLWWUCLBKBIKLO-UHFFFAOYSA-N
XLogP2.75
TPSA60.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-3H-indole-5-carbonitrile
CID 166788571
2-(4-methylphenyl)-3H-indole-6-carbonitrile
CID 67596128
2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile
CID 159051114
4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline
CID 141402166
tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile
CID 152766237
3H-indene-5-carbonitrile
CID 141156739
5-chloro-2-phenyl-3H-indole
CID 12835738
tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-dicarbonitrile
CID 102170033
1-hydroxy-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 154531997
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-8-carbonitrile
CID 162434267
4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile
CID 170721118

Frequently Asked Questions

What is the IUPAC name of 4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile?
The IUPAC name of 4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile (CID 141402155) is 4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile.
What is the SMILES notation for 4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile?
The canonical SMILES for 4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile is N#Cc1ccc2c(c1)CC1=NC=CC(Cl)=NC1=N2.
What is the InChIKey of 4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile?
The InChIKey is CLWWUCLBKBIKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4/c14-12-3-4-16-11-6-9-5-8(7-15)1-2-10(9)17-13(11)18-12/h1-5H,6H2.
What are the key properties of 4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile?
4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile has a molecular weight of 254.68 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile is sourced from PubChem (CID 141402155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).