methyl N-[cyano(cyclopentylidene)methyl]carbamate

C9H12N2O2 — CID 130011799

IUPACmethyl N-[cyano(cyclopentylidene)methyl]carbamate
SMILESCOC(=O)NC(C#N)=C1CCCC1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)11-8(6-10)7-4-2-3-5-7/h2-5H2,1H3,(H,11,12)
InChIKeyZWDLJKINEJFFMA-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.69
Rot. Bonds1

About methyl N-[cyano(cyclopentylidene)methyl]carbamate

methyl N-[cyano(cyclopentylidene)methyl]carbamate (PubChem CID 130011799) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl N-[cyano(cyclopentylidene)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[cyano(cyclopentylidene)methyl]carbamate
PubChem CID130011799
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl N-[cyano(cyclopentylidene)methyl]carbamate
SMILESCOC(=O)NC(C#N)=C1CCCC1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)11-8(6-10)7-4-2-3-5-7/h2-5H2,1H3,(H,11,12)
InChIKeyZWDLJKINEJFFMA-UHFFFAOYSA-N
XLogP1.69
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[cyano(cyclopentylidene)methyl]carbamate?
The IUPAC name of methyl N-[cyano(cyclopentylidene)methyl]carbamate (CID 130011799) is methyl N-[cyano(cyclopentylidene)methyl]carbamate.
What is the SMILES notation for methyl N-[cyano(cyclopentylidene)methyl]carbamate?
The canonical SMILES for methyl N-[cyano(cyclopentylidene)methyl]carbamate is COC(=O)NC(C#N)=C1CCCC1.
What is the InChIKey of methyl N-[cyano(cyclopentylidene)methyl]carbamate?
The InChIKey is ZWDLJKINEJFFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-9(12)11-8(6-10)7-4-2-3-5-7/h2-5H2,1H3,(H,11,12).
What are the key properties of methyl N-[cyano(cyclopentylidene)methyl]carbamate?
methyl N-[cyano(cyclopentylidene)methyl]carbamate has a molecular weight of 180.21 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[cyano(cyclopentylidene)methyl]carbamate is sourced from PubChem (CID 130011799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).