bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide

C16H13NO — CID 90074627

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide
SMILESC#CCC(=O)Nc1ccccc1.c1cc2cc-2c1
InChIInChI=1S/C10H9NO.C6H4/c1-2-6-10(12)11-9-7-4-3-5-8-9;1-2-5-4-6(5)3-1/h1,3-5,7-8H,6H2,(H,11,12);1-4H
InChIKeyZYDXHZJTBBASKS-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.32
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide

bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide (PubChem CID 90074627) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide
PubChem CID90074627
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide
SMILESC#CCC(=O)Nc1ccccc1.c1cc2cc-2c1
InChIInChI=1S/C10H9NO.C6H4/c1-2-6-10(12)11-9-7-4-3-5-8-9;1-2-5-4-6(5)3-1/h1,3-5,7-8H,6H2,(H,11,12);1-4H
InChIKeyZYDXHZJTBBASKS-UHFFFAOYSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[3-(3-methylphenyl)phenyl]acetamide
CID 168520968
(3-phenylphenyl)carbamic acid
CID 611602
2-(N-ethylanilino)-N-(3-phenylphenyl)acetamide
CID 13221983
N-[4-(3-chlorophenyl)phenyl]-2-cyanoacetamide
CID 168521018
2-(pent-4-ynylamino)-N-phenylacetamide
CID 106221583
2-chloro-N-phenylpent-4-ynamide
CID 154290930
(2-anilino-2-oxoethyl)sulfanium
CID 153278909
2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780
4-[(2-cyanoacetyl)amino]-N-phenylbenzamide
CID 138994514
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
ethyl 3-anilino-3-oxopropanoate
CID 3016808
2-cyano-N-(3-pyrimidin-2-ylphenyl)acetamide
CID 168521501

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide (CID 90074627) is bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide is C#CCC(=O)Nc1ccccc1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide?
The InChIKey is ZYDXHZJTBBASKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C6H4/c1-2-6-10(12)11-9-7-4-3-5-8-9;1-2-5-4-6(5)3-1/h1,3-5,7-8H,6H2,(H,11,12);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide?
bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide has a molecular weight of 235.29 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-phenylbut-3-ynamide is sourced from PubChem (CID 90074627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).