2-nitro-6-[(E)-prop-1-enyl]benzonitrile

C10H8N2O2 — CID 67399195

IUPAC2-nitro-6-[(E)-prop-1-enyl]benzonitrile
SMILESC/C=C/c1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H8N2O2/c1-2-4-8-5-3-6-10(12(13)14)9(8)7-11/h2-6H,1H3/b4-2+
InChIKeyPJZGTOQLRBEHDH-DUXPYHPUSA-N
MW188.19 g/mol
LogP2.50
Rot. Bonds2

About 2-nitro-6-[(E)-prop-1-enyl]benzonitrile

2-nitro-6-[(E)-prop-1-enyl]benzonitrile (PubChem CID 67399195) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 2-nitro-6-[(E)-prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-nitro-6-[(E)-prop-1-enyl]benzonitrile
PubChem CID67399195
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name2-nitro-6-[(E)-prop-1-enyl]benzonitrile
SMILESC/C=C/c1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H8N2O2/c1-2-4-8-5-3-6-10(12(13)14)9(8)7-11/h2-6H,1H3/b4-2+
InChIKeyPJZGTOQLRBEHDH-DUXPYHPUSA-N
XLogP2.50
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-6-sulfanylbenzonitrile
CID 150896521
2-chlorobenzaldehyde;2-nitrobenzonitrile
CID 87358266
2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile
CID 10687474
2-cyano-3-nitrobenzenesulfonyl fluoride
CID 165459598
3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid
CID 118571947
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
3-nitro-2-sulfanylbenzonitrile
CID 91874106
2-fluoro-3-nitrobenzonitrile
CID 23291017
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
CID 57056957
acetonitrile;1,2-dinitrobenzene
CID 174895848
4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404
1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene
CID 146626645

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(E)-prop-1-enyl]benzonitrile?
The IUPAC name of 2-nitro-6-[(E)-prop-1-enyl]benzonitrile (CID 67399195) is 2-nitro-6-[(E)-prop-1-enyl]benzonitrile.
What is the SMILES notation for 2-nitro-6-[(E)-prop-1-enyl]benzonitrile?
The canonical SMILES for 2-nitro-6-[(E)-prop-1-enyl]benzonitrile is C/C=C/c1cccc([N+](=O)[O-])c1C#N.
What is the InChIKey of 2-nitro-6-[(E)-prop-1-enyl]benzonitrile?
The InChIKey is PJZGTOQLRBEHDH-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-2-4-8-5-3-6-10(12(13)14)9(8)7-11/h2-6H,1H3/b4-2+.
What are the key properties of 2-nitro-6-[(E)-prop-1-enyl]benzonitrile?
2-nitro-6-[(E)-prop-1-enyl]benzonitrile has a molecular weight of 188.19 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(E)-prop-1-enyl]benzonitrile is sourced from PubChem (CID 67399195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).