4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile

C13H13ClN2O2 — CID 110448353

IUPAC4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOCCCN1C(=O)c2c(Cl)cccc2C1C#N
InChIInChI=1S/C13H13ClN2O2/c1-18-7-3-6-16-11(8-15)9-4-2-5-10(14)12(9)13(16)17/h2,4-5,11H,3,6-7H2,1H3
InChIKeyPOYHXYPOCJWWQP-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.40
Rot. Bonds4

About 4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile

4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448353) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448353
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOCCCN1C(=O)c2c(Cl)cccc2C1C#N
InChIInChI=1S/C13H13ClN2O2/c1-18-7-3-6-16-11(8-15)9-4-2-5-10(14)12(9)13(16)17/h2,4-5,11H,3,6-7H2,1H3
InChIKeyPOYHXYPOCJWWQP-UHFFFAOYSA-N
XLogP2.40
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110449479
2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448018
2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448248
4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110449222
4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449223
6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429
2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448057
4-methoxy-2-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448244
4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448294
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992
N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide
CID 110449019
(E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile
CID 10447083

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448353) is 4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile is COCCCN1C(=O)c2c(Cl)cccc2C1C#N.
What is the InChIKey of 4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is POYHXYPOCJWWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-18-7-3-6-16-11(8-15)9-4-2-5-10(14)12(9)13(16)17/h2,4-5,11H,3,6-7H2,1H3.
What are the key properties of 4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 264.71 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).