[4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C16H11N5O4 — CID 7924925

IUPAC[4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H11N5O4/c22-16(9-4-12-2-1-3-14(10-12)21(23)24)25-15-7-5-13(6-8-15)20-11-17-18-19-20/h1-11H/b9-4+
InChIKeyMZKLPFJXSFEHKU-RUDMXATFSA-N
MW337.30 g/mol
LogP2.19
Rot. Bonds5

About [4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 7924925) has the molecular formula C16H11N5O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID7924925
Molecular FormulaC16H11N5O4
Molecular Weight337.30 g/mol
Exact Mass337.08
IUPAC Name[4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H11N5O4/c22-16(9-4-12-2-1-3-14(10-12)21(23)24)25-15-7-5-13(6-8-15)20-11-17-18-19-20/h1-11H/b9-4+
InChIKeyMZKLPFJXSFEHKU-RUDMXATFSA-N
XLogP2.19
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 7930086
(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8813971
[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
CID 769957
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
[4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7758652
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7987948
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 7924925) is [4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc(-n2cnnn2)cc1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is MZKLPFJXSFEHKU-RUDMXATFSA-N. The full InChI is InChI=1S/C16H11N5O4/c22-16(9-4-12-2-1-3-14(10-12)21(23)24)25-15-7-5-13(6-8-15)20-11-17-18-19-20/h1-11H/b9-4+.
What are the key properties of [4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 337.30 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7924925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).