1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile

C12H6Cl2N3+ — CID 123730063

IUPAC1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile
SMILESN#Cc1c[nH+]c(Cl)c2c1[nH]c1cc(Cl)ccc12
InChIInChI=1S/C12H5Cl2N3/c13-7-1-2-8-9(3-7)17-11-6(4-15)5-16-12(14)10(8)11/h1-3,5,17H/p+1
InChIKeyVHGGBJVGTYVBTG-UHFFFAOYSA-O
MW263.11 g/mol
LogP3.31
Rot. Bonds

About 1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile

1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile (PubChem CID 123730063) has the molecular formula C12H6Cl2N3+ and a molecular weight of 263.11 g/mol. Its IUPAC name is 1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile.

Molecular Properties

Compound Name1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile
PubChem CID123730063
Molecular FormulaC12H6Cl2N3+
Molecular Weight263.11 g/mol
Exact Mass261.99
IUPAC Name1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile
SMILESN#Cc1c[nH+]c(Cl)c2c1[nH]c1cc(Cl)ccc12
InChIInChI=1S/C12H5Cl2N3/c13-7-1-2-8-9(3-7)17-11-6(4-15)5-16-12(14)10(8)11/h1-3,5,17H/p+1
InChIKeyVHGGBJVGTYVBTG-UHFFFAOYSA-O
XLogP3.31
TPSA53.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1H-indole-3-carbonitrile
CID 34177040
3-chloro-8-methyl-6-(4-methylphenyl)-5H-benzo[b]carbazole-11-carbonitrile
CID 153408215
7-chloro-4-oxo-1H-quinoline-2-carbonitrile
CID 15877340
3-chloro-5,7-dihydroindolo[2,3-c]quinolin-6-one
CID 71560083
5,14,23-trichloro-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 177401984
2-bromo-6-chloro-3-methyl-1H-indole
CID 84631725
9-chloro-6-phenyl-11H-benzo[a]carbazole
CID 51357149
2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile
CID 18971468
3,4-dimethyl-9H-carbazole-1-carbonitrile
CID 101496372
6-chloro-1H-indole-4-carbonitrile
CID 67050523
7-chloro-1,2,3,4-tetradeuterio-9H-carbazole
CID 170651952
6-chloro-2-(6-chloro-3-oxido-1H-indol-2-yl)-1H-indol-3-olate
CID 101005801

Frequently Asked Questions

What is the IUPAC name of 1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile?
The IUPAC name of 1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile (CID 123730063) is 1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile.
What is the SMILES notation for 1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile?
The canonical SMILES for 1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile is N#Cc1c[nH+]c(Cl)c2c1[nH]c1cc(Cl)ccc12.
What is the InChIKey of 1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile?
The InChIKey is VHGGBJVGTYVBTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H5Cl2N3/c13-7-1-2-8-9(3-7)17-11-6(4-15)5-16-12(14)10(8)11/h1-3,5,17H/p+1.
What are the key properties of 1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile?
1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile has a molecular weight of 263.11 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dichloro-5H-pyrido[4,3-b]indol-2-ium-4-carbonitrile is sourced from PubChem (CID 123730063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).