(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one

C16H11N5O3 — CID 8813971

IUPAC(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C16H11N5O3/c22-16(8-7-12-3-1-6-15(9-12)21(23)24)13-4-2-5-14(10-13)20-11-17-18-19-20/h1-11H/b8-7+
InChIKeyAEQOGTVAWNEFMK-BQYQJAHWSA-N
MW321.30 g/mol
LogP2.47
Rot. Bonds5

About (E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one

(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 8813971) has the molecular formula C16H11N5O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID8813971
Molecular FormulaC16H11N5O3
Molecular Weight321.30 g/mol
Exact Mass321.09
IUPAC Name(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C16H11N5O3/c22-16(8-7-12-3-1-6-15(9-12)21(23)24)13-4-2-5-14(10-13)20-11-17-18-19-20/h1-11H/b8-7+
InChIKeyAEQOGTVAWNEFMK-BQYQJAHWSA-N
XLogP2.47
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7924925
(E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 7930086
(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 171352894
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
CID 769957
(E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814015
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one
CID 171377685
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814165

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 8813971) is (E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc(-n2cnnn2)c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is AEQOGTVAWNEFMK-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H11N5O3/c22-16(8-7-12-3-1-6-15(9-12)21(23)24)13-4-2-5-14(10-13)20-11-17-18-19-20/h1-11H/b8-7+.
What are the key properties of (E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 321.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 8813971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).