N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide

C11H17NO — CID 54072951

IUPACN-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide
SMILESCCCCNC(=O)C1=CC=C(C)C1
InChIInChI=1S/C11H17NO/c1-3-4-7-12-11(13)10-6-5-9(2)8-10/h5-6H,3-4,7-8H2,1-2H3,(H,12,13)
InChIKeyMHTFPFLOYLHYBZ-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.18
Rot. Bonds4

About N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide

N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide (PubChem CID 54072951) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide
PubChem CID54072951
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide
SMILESCCCCNC(=O)C1=CC=C(C)C1
InChIInChI=1S/C11H17NO/c1-3-4-7-12-11(13)10-6-5-9(2)8-10/h5-6H,3-4,7-8H2,1-2H3,(H,12,13)
InChIKeyMHTFPFLOYLHYBZ-UHFFFAOYSA-N
XLogP2.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide?
The IUPAC name of N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide (CID 54072951) is N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide.
What is the SMILES notation for N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide?
The canonical SMILES for N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide is CCCCNC(=O)C1=CC=C(C)C1.
What is the InChIKey of N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide?
The InChIKey is MHTFPFLOYLHYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-4-7-12-11(13)10-6-5-9(2)8-10/h5-6H,3-4,7-8H2,1-2H3,(H,12,13).
What are the key properties of N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide?
N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide has a molecular weight of 179.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide is sourced from PubChem (CID 54072951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).