2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile

C14H10ClN3O — CID 91664024

IUPAC2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile
SMILESCOc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1
InChIInChI=1S/C14H10ClN3O/c1-19-9-2-3-10-11-4-6-17-14(15)13(11)18(7-5-16)12(10)8-9/h2-4,6,8H,7H2,1H3
InChIKeyBKIAHCJPMJSHSQ-UHFFFAOYSA-N
MW271.71 g/mol
LogP3.38
Rot. Bonds2

About 2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile

2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile (PubChem CID 91664024) has the molecular formula C14H10ClN3O and a molecular weight of 271.71 g/mol. Its IUPAC name is 2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile
PubChem CID91664024
Molecular FormulaC14H10ClN3O
Molecular Weight271.71 g/mol
Exact Mass271.05
IUPAC Name2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile
SMILESCOc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1
InChIInChI=1S/C14H10ClN3O/c1-19-9-2-3-10-11-4-6-17-14(15)13(11)18(7-5-16)12(10)8-9/h2-4,6,8H,7H2,1H3
InChIKeyBKIAHCJPMJSHSQ-UHFFFAOYSA-N
XLogP3.38
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile?
The IUPAC name of 2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile (CID 91664024) is 2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile.
What is the SMILES notation for 2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile?
The canonical SMILES for 2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile is COc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1.
What is the InChIKey of 2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile?
The InChIKey is BKIAHCJPMJSHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O/c1-19-9-2-3-10-11-4-6-17-14(15)13(11)18(7-5-16)12(10)8-9/h2-4,6,8H,7H2,1H3.
What are the key properties of 2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile?
2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile has a molecular weight of 271.71 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-7-methoxypyrido[3,4-b]indol-9-yl)acetonitrile is sourced from PubChem (CID 91664024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).