N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide

C11H15NO — CID 89357254

IUPACN-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide
SMILESCC1=C=CCC(CC(C)NC=O)=C1
InChIInChI=1S/C11H15NO/c1-9-4-3-5-11(6-9)7-10(2)12-8-13/h3,6,8,10H,5,7H2,1-2H3,(H,12,13)
InChIKeyZIKHAMBDRWVXHA-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.94
Rot. Bonds4

About N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide

N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide (PubChem CID 89357254) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide.

Molecular Properties

Compound NameN-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide
PubChem CID89357254
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC NameN-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide
SMILESCC1=C=CCC(CC(C)NC=O)=C1
InChIInChI=1S/C11H15NO/c1-9-4-3-5-11(6-9)7-10(2)12-8-13/h3,6,8,10H,5,7H2,1-2H3,(H,12,13)
InChIKeyZIKHAMBDRWVXHA-UHFFFAOYSA-N
XLogP1.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide?
The IUPAC name of N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide (CID 89357254) is N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide.
What is the SMILES notation for N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide?
The canonical SMILES for N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide is CC1=C=CCC(CC(C)NC=O)=C1.
What is the InChIKey of N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide?
The InChIKey is ZIKHAMBDRWVXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-9-4-3-5-11(6-9)7-10(2)12-8-13/h3,6,8,10H,5,7H2,1-2H3,(H,12,13).
What are the key properties of N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide?
N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide has a molecular weight of 177.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylcyclohexa-1,3,4-trien-1-yl)propan-2-yl]formamide is sourced from PubChem (CID 89357254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).