N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide

C9H14N2O — CID 62667763

IUPACN-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NCCCC#N
InChIInChI=1S/C9H14N2O/c1-7-6-8(7)9(12)11-5-3-2-4-10/h7-8H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyOIOVRTWBUXYILB-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.06
Rot. Bonds4

About N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide

N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide (PubChem CID 62667763) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide
PubChem CID62667763
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC NameN-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NCCCC#N
InChIInChI=1S/C9H14N2O/c1-7-6-8(7)9(12)11-5-3-2-4-10/h7-8H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyOIOVRTWBUXYILB-UHFFFAOYSA-N
XLogP1.06
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide (CID 62667763) is N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide is CC1CC1C(=O)NCCCC#N.
What is the InChIKey of N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide?
The InChIKey is OIOVRTWBUXYILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7-6-8(7)9(12)11-5-3-2-4-10/h7-8H,2-3,5-6H2,1H3,(H,11,12).
What are the key properties of N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide?
N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide has a molecular weight of 166.22 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 62667763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).