4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide

C16H17N3O — CID 91478553

IUPAC4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(/N=N/C(C=CC)=CC)cc1
InChIInChI=1S/C16H17N3O/c1-4-7-14(6-3)18-19-15-10-8-13(9-11-15)16(20)17-12-5-2/h2,4,6-11H,12H2,1,3H3,(H,17,20)/b7-4?,14-6?,19-18+
InChIKeyJTCCJKMBARRIHJ-WUTGLFOMSA-N
MW267.33 g/mol
LogP3.61
Rot. Bonds5

About 4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide

4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide (PubChem CID 91478553) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide
PubChem CID91478553
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(/N=N/C(C=CC)=CC)cc1
InChIInChI=1S/C16H17N3O/c1-4-7-14(6-3)18-19-15-10-8-13(9-11-15)16(20)17-12-5-2/h2,4,6-11H,12H2,1,3H3,(H,17,20)/b7-4?,14-6?,19-18+
InChIKeyJTCCJKMBARRIHJ-WUTGLFOMSA-N
XLogP3.61
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide
CID 138484608
4-(4-acetylphenoxy)-N-prop-2-ynylbenzamide
CID 167852526
(3Z)-N-prop-2-ynylpenta-1,3-dien-2-amine
CID 155328555
4-[[4-(hydrazinecarbonyl)phenyl]diazenyl]benzohydrazide
CID 88534888
N-prop-2-ynyl-4-pyrazol-1-ylbenzamide
CID 30601389
4-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 18110113
4-bromo-3-methyl-N-prop-2-ynylbenzamide
CID 115769506
1-N,4-N-bis(but-2-enyl)benzene-1,4-dicarboxamide
CID 54039627
4-(phenoxymethyl)-N-prop-2-ynylbenzamide
CID 39737071
4-amino-3-fluoro-N-prop-2-ynylbenzamide
CID 62678151
4-(1,3-oxazol-5-yl)-N-prop-2-ynylbenzamide
CID 47262158

Frequently Asked Questions

What is the IUPAC name of 4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide?
The IUPAC name of 4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide (CID 91478553) is 4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(/N=N/C(C=CC)=CC)cc1.
What is the InChIKey of 4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide?
The InChIKey is JTCCJKMBARRIHJ-WUTGLFOMSA-N. The full InChI is InChI=1S/C16H17N3O/c1-4-7-14(6-3)18-19-15-10-8-13(9-11-15)16(20)17-12-5-2/h2,4,6-11H,12H2,1,3H3,(H,17,20)/b7-4?,14-6?,19-18+.
What are the key properties of 4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide?
4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide has a molecular weight of 267.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide is sourced from PubChem (CID 91478553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).