4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide

C9H13N3O2 — CID 135195539

IUPAC4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESCNC(=O)NC1C=CC(C(N)=O)=CC1
InChIInChI=1S/C9H13N3O2/c1-11-9(14)12-7-4-2-6(3-5-7)8(10)13/h2-4,7H,5H2,1H3,(H2,10,13)(H2,11,12,14)
InChIKeyAJRFJFCUQPMMAS-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.34
Rot. Bonds2

About 4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide

4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 135195539) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide
PubChem CID135195539
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESCNC(=O)NC1C=CC(C(N)=O)=CC1
InChIInChI=1S/C9H13N3O2/c1-11-9(14)12-7-4-2-6(3-5-7)8(10)13/h2-4,7H,5H2,1H3,(H2,10,13)(H2,11,12,14)
InChIKeyAJRFJFCUQPMMAS-UHFFFAOYSA-N
XLogP-0.34
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide (CID 135195539) is 4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide is CNC(=O)NC1C=CC(C(N)=O)=CC1.
What is the InChIKey of 4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is AJRFJFCUQPMMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-11-9(14)12-7-4-2-6(3-5-7)8(10)13/h2-4,7H,5H2,1H3,(H2,10,13)(H2,11,12,14).
What are the key properties of 4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide?
4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 195.22 g/mol, XLogP of -0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylcarbamoylamino)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 135195539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).