N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide

C11H17NO — CID 45103374

IUPACN-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide
SMILESCC(C)(C)N(C=O)C1C=CCC=C1
InChIInChI=1S/C11H17NO/c1-11(2,3)12(9-13)10-7-5-4-6-8-10/h5-10H,4H2,1-3H3
InChIKeySDBQFKRPSXERDQ-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.13
Rot. Bonds2

About N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide

N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide (PubChem CID 45103374) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide.

Molecular Properties

Compound NameN-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide
PubChem CID45103374
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide
SMILESCC(C)(C)N(C=O)C1C=CCC=C1
InChIInChI=1S/C11H17NO/c1-11(2,3)12(9-13)10-7-5-4-6-8-10/h5-10H,4H2,1-3H3
InChIKeySDBQFKRPSXERDQ-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-Dimethyl-2,5-dihydropyrrole-1-carbaldehyde
CID 87781108
N-[(E)-hept-2-enyl]-N-prop-2-enylformamide
CID 87924986
N-[(E)-hex-2-enyl]-N-prop-2-enylformamide
CID 87925222
N-[(E)-pent-2-enyl]-N-prop-2-enylformamide
CID 88051278
N,N-bis[(E)-pent-2-enyl]formamide
CID 88551074
N,N-bis[(E)-hex-2-enyl]formamide
CID 88551076
N-[(2Z,6Z)-2-methylnona-2,6-dienyl]-N-propan-2-ylformamide
CID 88928085
N-methyl-N-[(Z)-pent-3-en-2-yl]formamide
CID 89174297
N-hept-2-enyl-N-prop-2-enylformamide
CID 90829682
N-pent-2-enyl-N-prop-2-enylformamide
CID 91119255
N-hex-2-enyl-N-prop-2-enylformamide
CID 91216783
N,N-bis(hex-2-enyl)formamide
CID 123664109

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide?
The IUPAC name of N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide (CID 45103374) is N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide.
What is the SMILES notation for N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide?
The canonical SMILES for N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide is CC(C)(C)N(C=O)C1C=CCC=C1.
What is the InChIKey of N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide?
The InChIKey is SDBQFKRPSXERDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-11(2,3)12(9-13)10-7-5-4-6-8-10/h5-10H,4H2,1-3H3.
What are the key properties of N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide?
N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide has a molecular weight of 179.26 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-cyclohexa-2,5-dien-1-ylformamide is sourced from PubChem (CID 45103374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).