2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium

C10H16NO2+ — CID 145274595

IUPAC2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium
SMILESCC1=CC=C(C(=O)NCC[OH2+])CC1
InChIInChI=1S/C10H15NO2/c1-8-2-4-9(5-3-8)10(13)11-6-7-12/h2,4,12H,3,5-7H2,1H3,(H,11,13)/p+1
InChIKeyQOPHTWITYZSUNE-UHFFFAOYSA-O
MW182.24 g/mol
LogP0.49
Rot. Bonds3

About 2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium

2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium (PubChem CID 145274595) has the molecular formula C10H16NO2+ and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium.

Molecular Properties

Compound Name2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium
PubChem CID145274595
Molecular FormulaC10H16NO2+
Molecular Weight182.24 g/mol
Exact Mass182.12
IUPAC Name2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium
SMILESCC1=CC=C(C(=O)NCC[OH2+])CC1
InChIInChI=1S/C10H15NO2/c1-8-2-4-9(5-3-8)10(13)11-6-7-12/h2,4,12H,3,5-7H2,1H3,(H,11,13)/p+1
InChIKeyQOPHTWITYZSUNE-UHFFFAOYSA-O
XLogP0.49
TPSA52.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide
CID 167046965
(2E)-2-(cyclohexylmethylidene)-N-(2-hydroxyethyl)-3-methylbutanamide
CID 11368442
(E)-N-(2-hydroxyethyl)-2-methyl-3-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]prop-2-enamide
CID 11436615
(2E,4Z,6E,8Z)-N-(2-hydroxyethyl)-2-propan-2-ylicosa-2,4,6,8-tetraenamide
CID 21158634
N-(2-hydroxyethyl)cyclobutene-1-carboxamide
CID 24802880
1,3-cyclohexadiene-1-carboxylic acid N,N-bis (2-hydroxyethyl)amide
CID 53634035
(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-5-methylicosa-5,8,11,14-tetraenamide
CID 58545002
1-(6-aminohexyl)-N-(2-hydroxyethyl)-6-oxopyridine-3-carboxamide
CID 66988038
N-(2-hydroxyethyl)-4-prop-1-en-2-ylcyclohexene-1-carboxamide
CID 69866922
N-(2-hydroxyethyl)-3,7-dimethyloct-6-enamide
CID 87962232
N-(2-methoxyethyl)-2-methylcyclohexa-1,3-diene-1-carboxamide
CID 89049356
N-(1-hydroxypropan-2-yl)-2-methylcyclohexa-1,3-diene-1-carboxamide
CID 89049441

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium?
The IUPAC name of 2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium (CID 145274595) is 2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium.
What is the SMILES notation for 2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium?
The canonical SMILES for 2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium is CC1=CC=C(C(=O)NCC[OH2+])CC1.
What is the InChIKey of 2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium?
The InChIKey is QOPHTWITYZSUNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15NO2/c1-8-2-4-9(5-3-8)10(13)11-6-7-12/h2,4,12H,3,5-7H2,1H3,(H,11,13)/p+1.
What are the key properties of 2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium?
2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium has a molecular weight of 182.24 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethyloxidanium is sourced from PubChem (CID 145274595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).