N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide

C9H12N2O — CID 144831896

IUPACN-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide
SMILESC=CC(=O)NC1=C(N)CCC=C1
InChIInChI=1S/C9H12N2O/c1-2-9(12)11-8-6-4-3-5-7(8)10/h2,4,6H,1,3,5,10H2,(H,11,12)
InChIKeyIYMOQMHIZWGMJU-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.81
Rot. Bonds2

About N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide

N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide (PubChem CID 144831896) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide
PubChem CID144831896
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC NameN-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide
SMILESC=CC(=O)NC1=C(N)CCC=C1
InChIInChI=1S/C9H12N2O/c1-2-9(12)11-8-6-4-3-5-7(8)10/h2,4,6H,1,3,5,10H2,(H,11,12)
InChIKeyIYMOQMHIZWGMJU-UHFFFAOYSA-N
XLogP0.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexa-1,5-dien-1-ylprop-2-enamide;molecular hydrogen
CID 177135488
N-(cyclopenten-1-yl)prop-2-enamide
CID 130013506
2-N-butylcyclohexa-1,3-diene-1,2-diamine
CID 147582291
[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium
CID 137274434
N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide
CID 22235146
N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide
CID 134446366
ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate
CID 173255083
2-chlorocyclohexa-1,3-dien-1-amine
CID 67694801
N-(4-amino-3-methylphenyl)prop-2-enamide
CID 90104581
N-(2-aminophenyl)prop-2-enamide;ethane;molecular hydrogen
CID 145298068
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
[4-(prop-2-enoylamino)phenyl]mercury
CID 67534138

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide?
The IUPAC name of N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide (CID 144831896) is N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide.
What is the SMILES notation for N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide?
The canonical SMILES for N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide is C=CC(=O)NC1=C(N)CCC=C1.
What is the InChIKey of N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide?
The InChIKey is IYMOQMHIZWGMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-2-9(12)11-8-6-4-3-5-7(8)10/h2,4,6H,1,3,5,10H2,(H,11,12).
What are the key properties of N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide?
N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide has a molecular weight of 164.21 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide is sourced from PubChem (CID 144831896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).