(Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H6N6O2 — CID 132601605

IUPAC(Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc([N+](=O)[O-])cc1)c1nn[nH]n1
InChIInChI=1S/C10H6N6O2/c11-6-8(10-12-14-15-13-10)5-7-1-3-9(4-2-7)16(17)18/h1-5H,(H,12,13,14,15)/b8-5-
InChIKeyKDBMRYMTOMUWQK-YVMONPNESA-N
MW242.20 g/mol
LogP1.17
Rot. Bonds3

About (Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

(Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 132601605) has the molecular formula C10H6N6O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is (Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID132601605
Molecular FormulaC10H6N6O2
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Name(Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc([N+](=O)[O-])cc1)c1nn[nH]n1
InChIInChI=1S/C10H6N6O2/c11-6-8(10-12-14-15-13-10)5-7-1-3-9(4-2-7)16(17)18/h1-5H,(H,12,13,14,15)/b8-5-
InChIKeyKDBMRYMTOMUWQK-YVMONPNESA-N
XLogP1.17
TPSA121.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 132601605) is (Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#C/C(=C/c1ccc([N+](=O)[O-])cc1)c1nn[nH]n1.
What is the InChIKey of (Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is KDBMRYMTOMUWQK-YVMONPNESA-N. The full InChI is InChI=1S/C10H6N6O2/c11-6-8(10-12-14-15-13-10)5-7-1-3-9(4-2-7)16(17)18/h1-5H,(H,12,13,14,15)/b8-5-.
What are the key properties of (Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
(Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 242.20 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 132601605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).