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

C16H12N6O3 — CID 7930086

IUPAC(E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H12N6O3/c23-16(9-4-12-2-1-3-15(10-12)22(24)25)18-13-5-7-14(8-6-13)21-11-17-19-20-21/h1-11H,(H,18,23)/b9-4+
InChIKeyQBUVHALYVQZASQ-RUDMXATFSA-N
MW336.31 g/mol
LogP2.22
Rot. Bonds5

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

(E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 7930086) has the molecular formula C16H12N6O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID7930086
Molecular FormulaC16H12N6O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name(E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H12N6O3/c23-16(9-4-12-2-1-3-15(10-12)22(24)25)18-13-5-7-14(8-6-13)21-11-17-19-20-21/h1-11H,(H,18,23)/b9-4+
InChIKeyQBUVHALYVQZASQ-RUDMXATFSA-N
XLogP2.22
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
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-nitrophenyl)prop-2-enamide
CID 5374478
(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8813971
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736
(E)-3-(4-methylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 17011477
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
CID 21369524
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 5041897

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 7930086) is (E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(-n2cnnn2)cc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is QBUVHALYVQZASQ-RUDMXATFSA-N. The full InChI is InChI=1S/C16H12N6O3/c23-16(9-4-12-2-1-3-15(10-12)22(24)25)18-13-5-7-14(8-6-13)21-11-17-19-20-21/h1-11H,(H,18,23)/b9-4+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 336.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 7930086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).