(1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide

C9H9NO — CID 155071884

IUPAC(1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide
SMILESNC(=O)/C1=C/C=C\CC#CC1
InChIInChI=1S/C9H9NO/c10-9(11)8-6-4-2-1-3-5-7-8/h2,4,6H,1,7H2,(H2,10,11)/b4-2-,8-6+
InChIKeyLOUJVVFNSMOVQV-XSHHVMTCSA-N
MW147.18 g/mol
LogP0.75
Rot. Bonds1

About (1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide

(1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide (PubChem CID 155071884) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is (1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide.

Molecular Properties

Compound Name(1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide
PubChem CID155071884
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name(1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide
SMILESNC(=O)/C1=C/C=C\CC#CC1
InChIInChI=1S/C9H9NO/c10-9(11)8-6-4-2-1-3-5-7-8/h2,4,6H,1,7H2,(H2,10,11)/b4-2-,8-6+
InChIKeyLOUJVVFNSMOVQV-XSHHVMTCSA-N
XLogP0.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide?
The IUPAC name of (1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide (CID 155071884) is (1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide.
What is the SMILES notation for (1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide?
The canonical SMILES for (1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide is NC(=O)/C1=C/C=C\CC#CC1.
What is the InChIKey of (1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide?
The InChIKey is LOUJVVFNSMOVQV-XSHHVMTCSA-N. The full InChI is InChI=1S/C9H9NO/c10-9(11)8-6-4-2-1-3-5-7-8/h2,4,6H,1,7H2,(H2,10,11)/b4-2-,8-6+.
What are the key properties of (1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide?
(1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide has a molecular weight of 147.18 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-cycloocta-1,3-dien-6-yne-1-carboxamide is sourced from PubChem (CID 155071884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).