N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide

C13H19NO2 — CID 70639778

IUPACN-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCC(=O)C(C)(C)NC(=O)C1=CC=CCC1
InChIInChI=1S/C13H19NO2/c1-4-11(15)13(2,3)14-12(16)10-8-6-5-7-9-10/h5-6,8H,4,7,9H2,1-3H3,(H,14,16)
InChIKeyLDHGVGHGJCFAIG-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.14
Rot. Bonds4

About N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide

N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 70639778) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID70639778
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCC(=O)C(C)(C)NC(=O)C1=CC=CCC1
InChIInChI=1S/C13H19NO2/c1-4-11(15)13(2,3)14-12(16)10-8-6-5-7-9-10/h5-6,8H,4,7,9H2,1-3H3,(H,14,16)
InChIKeyLDHGVGHGJCFAIG-UHFFFAOYSA-N
XLogP2.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide (CID 70639778) is N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide is CCC(=O)C(C)(C)NC(=O)C1=CC=CCC1.
What is the InChIKey of N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is LDHGVGHGJCFAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-11(15)13(2,3)14-12(16)10-8-6-5-7-9-10/h5-6,8H,4,7,9H2,1-3H3,(H,14,16).
What are the key properties of N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide?
N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 221.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-oxopentan-2-yl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 70639778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).