4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide

C12H17NO2 — CID 141478377

IUPAC4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)NC(=O)C1=CCC(C)(C=O)C=C1
InChIInChI=1S/C12H17NO2/c1-9(2)13-11(15)10-4-6-12(3,8-14)7-5-10/h4-6,8-9H,7H2,1-3H3,(H,13,15)
InChIKeyCOIDBKPTJVAAEO-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.60
Rot. Bonds3

About 4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide

4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 141478377) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
PubChem CID141478377
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)NC(=O)C1=CCC(C)(C=O)C=C1
InChIInChI=1S/C12H17NO2/c1-9(2)13-11(15)10-4-6-12(3,8-14)7-5-10/h4-6,8-9H,7H2,1-3H3,(H,13,15)
InChIKeyCOIDBKPTJVAAEO-UHFFFAOYSA-N
XLogP1.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4,4-dimethylcyclohexa-1,5-diene-1-carboxamide
CID 70944232
N-propan-2-ylcyclobutene-1-carboxamide
CID 126994401
methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate
CID 151701976
3,5-dihydroxy-N-(1-methylcyclobutyl)benzamide
CID 104939206
(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one
CID 18339304
methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
CID 124640141
2-amino-N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)propanamide
CID 170232396
N,2-di(propan-2-yl)benzamide
CID 14972595
2-methylidene-N-propan-2-ylpyran-4-carboxamide
CID 170238902
N-methyl-1-(4-methyl-4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethenamine
CID 170381049
6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide
CID 174315541
1-[(1R)-1-(2,4-dimethylphenyl)ethyl]-3-(1-methylcyclobutyl)urea
CID 125448403

Frequently Asked Questions

What is the IUPAC name of 4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide (CID 141478377) is 4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide is CC(C)NC(=O)C1=CCC(C)(C=O)C=C1.
What is the InChIKey of 4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is COIDBKPTJVAAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)13-11(15)10-4-6-12(3,8-14)7-5-10/h4-6,8-9H,7H2,1-3H3,(H,13,15).
What are the key properties of 4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 207.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 141478377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).