N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide

C13H15NO3 — CID 141292832

IUPACN-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide
SMILESCC(CO)(CO)NC(=O)C1=C2C=CC=C2C=C1
InChIInChI=1S/C13H15NO3/c1-13(7-15,8-16)14-12(17)11-6-5-9-3-2-4-10(9)11/h2-6,15-16H,7-8H2,1H3,(H,14,17)
InChIKeyKZARTAUJLSAHFW-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.21
Rot. Bonds4

About N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide

N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide (PubChem CID 141292832) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide
PubChem CID141292832
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC NameN-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide
SMILESCC(CO)(CO)NC(=O)C1=C2C=CC=C2C=C1
InChIInChI=1S/C13H15NO3/c1-13(7-15,8-16)14-12(17)11-6-5-9-3-2-4-10(9)11/h2-6,15-16H,7-8H2,1H3,(H,14,17)
InChIKeyKZARTAUJLSAHFW-UHFFFAOYSA-N
XLogP0.21
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide?
The IUPAC name of N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide (CID 141292832) is N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide.
What is the SMILES notation for N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide?
The canonical SMILES for N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide is CC(CO)(CO)NC(=O)C1=C2C=CC=C2C=C1.
What is the InChIKey of N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide?
The InChIKey is KZARTAUJLSAHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(7-15,8-16)14-12(17)11-6-5-9-3-2-4-10(9)11/h2-6,15-16H,7-8H2,1H3,(H,14,17).
What are the key properties of N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide?
N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide has a molecular weight of 233.27 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide is sourced from PubChem (CID 141292832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).