2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide

C14H18ClN3O2 — CID 4962013

IUPAC2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CCl)n(CC2CCCO2)c1C
InChIInChI=1S/C14H18ClN3O2/c1-9-10(2)18(8-11-4-3-5-20-11)14(12(9)7-16)17-13(19)6-15/h11H,3-6,8H2,1-2H3,(H,17,19)
InChIKeyRUMMPBZURAHDSD-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.33
Rot. Bonds4

About 2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide

2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide (PubChem CID 4962013) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide
PubChem CID4962013
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CCl)n(CC2CCCO2)c1C
InChIInChI=1S/C14H18ClN3O2/c1-9-10(2)18(8-11-4-3-5-20-11)14(12(9)7-16)17-13(19)6-15/h11H,3-6,8H2,1-2H3,(H,17,19)
InChIKeyRUMMPBZURAHDSD-UHFFFAOYSA-N
XLogP2.33
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide (CID 4962013) is 2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide is Cc1c(C#N)c(NC(=O)CCl)n(CC2CCCO2)c1C.
What is the InChIKey of 2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide?
The InChIKey is RUMMPBZURAHDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-9-10(2)18(8-11-4-3-5-20-11)14(12(9)7-16)17-13(19)6-15/h11H,3-6,8H2,1-2H3,(H,17,19).
What are the key properties of 2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide?
2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide has a molecular weight of 295.77 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide is sourced from PubChem (CID 4962013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).