1-methylcyclohexa-3,5-diene-1,3-dicarboxamide

C9H12N2O2 — CID 66586896

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCC1(C(N)=O)C=CC=C(C(N)=O)C1
InChIInChI=1S/C9H12N2O2/c1-9(8(11)13)4-2-3-6(5-9)7(10)12/h2-4H,5H2,1H3,(H2,10,12)(H2,11,13)
InChIKeyWUYJKTFEIATGSF-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.15
Rot. Bonds2

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxamide

1-methylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 66586896) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID66586896
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCC1(C(N)=O)C=CC=C(C(N)=O)C1
InChIInChI=1S/C9H12N2O2/c1-9(8(11)13)4-2-3-6(5-9)7(10)12/h2-4H,5H2,1H3,(H2,10,12)(H2,11,13)
InChIKeyWUYJKTFEIATGSF-UHFFFAOYSA-N
XLogP-0.15
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 66586896) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxamide is CC1(C(N)=O)C=CC=C(C(N)=O)C1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is WUYJKTFEIATGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-9(8(11)13)4-2-3-6(5-9)7(10)12/h2-4H,5H2,1H3,(H2,10,12)(H2,11,13).
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxamide?
1-methylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 180.21 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 66586896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).