N-(2-cyanopropan-2-yl)pentalene-1-carboxamide

C13H12N2O — CID 141292973

IUPACN-(2-cyanopropan-2-yl)pentalene-1-carboxamide
SMILESCC(C)(C#N)NC(=O)C1=CC=C2C=CC=C21
InChIInChI=1S/C13H12N2O/c1-13(2,8-14)15-12(16)11-7-6-9-4-3-5-10(9)11/h3-7H,1-2H3,(H,15,16)
InChIKeyIHRIPAXBGJROBC-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.77
Rot. Bonds2

About N-(2-cyanopropan-2-yl)pentalene-1-carboxamide

N-(2-cyanopropan-2-yl)pentalene-1-carboxamide (PubChem CID 141292973) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)pentalene-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)pentalene-1-carboxamide
PubChem CID141292973
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC NameN-(2-cyanopropan-2-yl)pentalene-1-carboxamide
SMILESCC(C)(C#N)NC(=O)C1=CC=C2C=CC=C21
InChIInChI=1S/C13H12N2O/c1-13(2,8-14)15-12(16)11-7-6-9-4-3-5-10(9)11/h3-7H,1-2H3,(H,15,16)
InChIKeyIHRIPAXBGJROBC-UHFFFAOYSA-N
XLogP1.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)pentalene-1-carboxamide?
The IUPAC name of N-(2-cyanopropan-2-yl)pentalene-1-carboxamide (CID 141292973) is N-(2-cyanopropan-2-yl)pentalene-1-carboxamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)pentalene-1-carboxamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)pentalene-1-carboxamide is CC(C)(C#N)NC(=O)C1=CC=C2C=CC=C21.
What is the InChIKey of N-(2-cyanopropan-2-yl)pentalene-1-carboxamide?
The InChIKey is IHRIPAXBGJROBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-13(2,8-14)15-12(16)11-7-6-9-4-3-5-10(9)11/h3-7H,1-2H3,(H,15,16).
What are the key properties of N-(2-cyanopropan-2-yl)pentalene-1-carboxamide?
N-(2-cyanopropan-2-yl)pentalene-1-carboxamide has a molecular weight of 212.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)pentalene-1-carboxamide is sourced from PubChem (CID 141292973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).