1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide

C13H20N2O2 — CID 134691368

IUPAC1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide
SMILESCC(C)CCC1(C(N)=O)C=CC=CC1C(N)=O
InChIInChI=1S/C13H20N2O2/c1-9(2)6-8-13(12(15)17)7-4-3-5-10(13)11(14)16/h3-5,7,9-10H,6,8H2,1-2H3,(H2,14,16)(H2,15,17)
InChIKeyNOHUIEGOIRPHSF-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.12
Rot. Bonds5

About 1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide

1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide (PubChem CID 134691368) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide
PubChem CID134691368
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide
SMILESCC(C)CCC1(C(N)=O)C=CC=CC1C(N)=O
InChIInChI=1S/C13H20N2O2/c1-9(2)6-8-13(12(15)17)7-4-3-5-10(13)11(14)16/h3-5,7,9-10H,6,8H2,1-2H3,(H2,14,16)(H2,15,17)
InChIKeyNOHUIEGOIRPHSF-UHFFFAOYSA-N
XLogP1.12
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The IUPAC name of 1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide (CID 134691368) is 1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide.
What is the SMILES notation for 1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The canonical SMILES for 1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide is CC(C)CCC1(C(N)=O)C=CC=CC1C(N)=O.
What is the InChIKey of 1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The InChIKey is NOHUIEGOIRPHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)6-8-13(12(15)17)7-4-3-5-10(13)11(14)16/h3-5,7,9-10H,6,8H2,1-2H3,(H2,14,16)(H2,15,17).
What are the key properties of 1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide?
1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide has a molecular weight of 236.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)cyclohexa-3,5-diene-1,2-dicarboxamide is sourced from PubChem (CID 134691368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).