3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide

C16H13ClN4O — CID 143150747

IUPAC3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1cccc(/C(=C\CN)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H13ClN4O/c17-14-6-2-4-12(10-14)15(7-8-18)11-3-1-5-13(9-11)16(22)20-21-19/h1-7,9-10H,8,18H2/b15-7+
InChIKeyJEKPOOJQOQAFMU-VIZOYTHASA-N
MW312.76 g/mol
LogP4.18
Rot. Bonds4

About 3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide

3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide (PubChem CID 143150747) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide.

Molecular Properties

Compound Name3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide
PubChem CID143150747
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1cccc(/C(=C\CN)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H13ClN4O/c17-14-6-2-4-12(10-14)15(7-8-18)11-3-1-5-13(9-11)16(22)20-21-19/h1-7,9-10H,8,18H2/b15-7+
InChIKeyJEKPOOJQOQAFMU-VIZOYTHASA-N
XLogP4.18
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-fluorobenzoyl azide
CID 12613734
(E)-3-(3-chlorophenyl)-4,4,4-trifluorobut-2-en-1-amine
CID 115041180
3-chlorobenzohydrazide;bis(formonitrile)
CID 175536479
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
N-[2-[(2-aminoacetyl)amino]phenyl]-3-chlorobenzamide
CID 39184246
(E)-4-amino-3-(3-chlorophenyl)but-2-en-1-ol
CID 172583598
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
(E)-4-(3-chlorophenyl)pent-3-enoic acid
CID 83950160
2-(4-aminophenyl)-1-(3-chlorophenyl)ethanone
CID 116549576
3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
CID 5118774
(Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid
CID 69004283

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide?
The IUPAC name of 3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide (CID 143150747) is 3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide.
What is the SMILES notation for 3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide?
The canonical SMILES for 3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide is [N-]=[N+]=NC(=O)c1cccc(/C(=C\CN)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide?
The InChIKey is JEKPOOJQOQAFMU-VIZOYTHASA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-14-6-2-4-12(10-14)15(7-8-18)11-3-1-5-13(9-11)16(22)20-21-19/h1-7,9-10H,8,18H2/b15-7+.
What are the key properties of 3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide?
3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide has a molecular weight of 312.76 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-amino-1-(3-chlorophenyl)prop-1-enyl]benzoyl azide is sourced from PubChem (CID 143150747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).