N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide

C10H14N2O — CID 91474215

IUPACN-cyclohexa-1,5-dien-1-yl-3-iminobutanamide
SMILES[H]/N=C(\C)CC(=O)NC1=CCCC=C1
InChIInChI=1S/C10H14N2O/c1-8(11)7-10(13)12-9-5-3-2-4-6-9/h3,5-6,11H,2,4,7H2,1H3,(H,12,13)/b11-8+
InChIKeyAJYPQKORIPLOED-DHZHZOJOSA-N
MW178.23 g/mol
LogP1.77
Rot. Bonds3

About N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide

N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide (PubChem CID 91474215) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-3-iminobutanamide
PubChem CID91474215
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC NameN-cyclohexa-1,5-dien-1-yl-3-iminobutanamide
SMILES[H]/N=C(\C)CC(=O)NC1=CCCC=C1
InChIInChI=1S/C10H14N2O/c1-8(11)7-10(13)12-9-5-3-2-4-6-9/h3,5-6,11H,2,4,7H2,1H3,(H,12,13)/b11-8+
InChIKeyAJYPQKORIPLOED-DHZHZOJOSA-N
XLogP1.77
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one
CID 154473058
N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide
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3,5,6-tris(prop-2-enyl)-1H-pyrazin-2-one
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CID 70255736
5,6-dimethyl-3-prop-2-enyl-1H-pyrazin-2-one
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CID 70353586

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide (CID 91474215) is N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide is [H]/N=C(\C)CC(=O)NC1=CCCC=C1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide?
The InChIKey is AJYPQKORIPLOED-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H14N2O/c1-8(11)7-10(13)12-9-5-3-2-4-6-9/h3,5-6,11H,2,4,7H2,1H3,(H,12,13)/b11-8+.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide?
N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide has a molecular weight of 178.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-3-iminobutanamide is sourced from PubChem (CID 91474215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).