(2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile

C16H11ClN2O — CID 86656745

IUPAC(2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile
SMILESC/C(C#N)=C1\c2ccccc2OCc2nc(Cl)ccc21
InChIInChI=1S/C16H11ClN2O/c1-10(8-18)16-11-6-7-15(17)19-13(11)9-20-14-5-3-2-4-12(14)16/h2-7H,9H2,1H3/b16-10+
InChIKeyCSYHYVUIUIAPKH-MHWRWJLKSA-N
MW282.73 g/mol
LogP3.97
Rot. Bonds

About (2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile

(2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile (PubChem CID 86656745) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is (2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile.

Molecular Properties

Compound Name(2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile
PubChem CID86656745
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name(2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile
SMILESC/C(C#N)=C1\c2ccccc2OCc2nc(Cl)ccc21
InChIInChI=1S/C16H11ClN2O/c1-10(8-18)16-11-6-7-15(17)19-13(11)9-20-14-5-3-2-4-12(14)16/h2-7H,9H2,1H3/b16-10+
InChIKeyCSYHYVUIUIAPKH-MHWRWJLKSA-N
XLogP3.97
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile?
The IUPAC name of (2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile (CID 86656745) is (2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile.
What is the SMILES notation for (2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile?
The canonical SMILES for (2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile is C/C(C#N)=C1\c2ccccc2OCc2nc(Cl)ccc21.
What is the InChIKey of (2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile?
The InChIKey is CSYHYVUIUIAPKH-MHWRWJLKSA-N. The full InChI is InChI=1S/C16H11ClN2O/c1-10(8-18)16-11-6-7-15(17)19-13(11)9-20-14-5-3-2-4-12(14)16/h2-7H,9H2,1H3/b16-10+.
What are the key properties of (2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile?
(2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile has a molecular weight of 282.73 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propanenitrile is sourced from PubChem (CID 86656745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).