1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide

C14H13N3O — CID 141319604

IUPAC1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide
SMILESCc1ccc(C(C#N)NC(=O)C2(C#N)CC2)cc1
InChIInChI=1S/C14H13N3O/c1-10-2-4-11(5-3-10)12(8-15)17-13(18)14(9-16)6-7-14/h2-5,12H,6-7H2,1H3,(H,17,18)
InChIKeyIYPJESVURIINDJ-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.98
Rot. Bonds3

About 1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide

1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide (PubChem CID 141319604) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide
PubChem CID141319604
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide
SMILESCc1ccc(C(C#N)NC(=O)C2(C#N)CC2)cc1
InChIInChI=1S/C14H13N3O/c1-10-2-4-11(5-3-10)12(8-15)17-13(18)14(9-16)6-7-14/h2-5,12H,6-7H2,1H3,(H,17,18)
InChIKeyIYPJESVURIINDJ-UHFFFAOYSA-N
XLogP1.98
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide (CID 141319604) is 1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide is Cc1ccc(C(C#N)NC(=O)C2(C#N)CC2)cc1.
What is the InChIKey of 1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide?
The InChIKey is IYPJESVURIINDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-10-2-4-11(5-3-10)12(8-15)17-13(18)14(9-16)6-7-14/h2-5,12H,6-7H2,1H3,(H,17,18).
What are the key properties of 1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide?
1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide has a molecular weight of 239.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 141319604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).