2-nitroethenylbenzene;2-phenylethenyl acetate

C18H17NO4 — CID 157123844

IUPAC2-nitroethenylbenzene;2-phenylethenyl acetate
SMILESCC(=O)OC=Cc1ccccc1.O=[N+]([O-])C=Cc1ccccc1
InChIInChI=1S/C10H10O2.C8H7NO2/c1-9(11)12-8-7-10-5-3-2-4-6-10;10-9(11)7-6-8-4-2-1-3-5-8/h2-8H,1H3;1-7H
InChIKeyAIHCWLVVASSAHZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP4.15
Rot. Bonds4

About 2-nitroethenylbenzene;2-phenylethenyl acetate

2-nitroethenylbenzene;2-phenylethenyl acetate (PubChem CID 157123844) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-nitroethenylbenzene;2-phenylethenyl acetate.

Molecular Properties

Compound Name2-nitroethenylbenzene;2-phenylethenyl acetate
PubChem CID157123844
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-nitroethenylbenzene;2-phenylethenyl acetate
SMILESCC(=O)OC=Cc1ccccc1.O=[N+]([O-])C=Cc1ccccc1
InChIInChI=1S/C10H10O2.C8H7NO2/c1-9(11)12-8-7-10-5-3-2-4-6-10;10-9(11)7-6-8-4-2-1-3-5-8/h2-8H,1H3;1-7H
InChIKeyAIHCWLVVASSAHZ-UHFFFAOYSA-N
XLogP4.15
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-nitroethenylbenzene;2-phenylethenyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
1-(2-nitroethenyl)-4-phenoxybenzene
CID 54104165
1-(2-nitroethenyl)-3-phenoxybenzene
CID 2732974
[(E)-2-(4-chlorophenyl)ethenyl] acetate
CID 102224059
2-(4-ethenylphenyl)ethenyl acetate
CID 66777541
4-[(E)-2-nitroethenyl]benzoic acid
CID 7016907
2-phenylethenyl 2-oxobutanoate
CID 68843055
methoxy-oxo-(2-phenylethenyl)azanium
CID 123624493
2-phenylethenyl propanoate
CID 15502186
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
2-phenylethenyl 3-amino-2-methylbut-2-enoate
CID 175322238

Frequently Asked Questions

What is the IUPAC name of 2-nitroethenylbenzene;2-phenylethenyl acetate?
The IUPAC name of 2-nitroethenylbenzene;2-phenylethenyl acetate (CID 157123844) is 2-nitroethenylbenzene;2-phenylethenyl acetate.
What is the SMILES notation for 2-nitroethenylbenzene;2-phenylethenyl acetate?
The canonical SMILES for 2-nitroethenylbenzene;2-phenylethenyl acetate is CC(=O)OC=Cc1ccccc1.O=[N+]([O-])C=Cc1ccccc1.
What is the InChIKey of 2-nitroethenylbenzene;2-phenylethenyl acetate?
The InChIKey is AIHCWLVVASSAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C8H7NO2/c1-9(11)12-8-7-10-5-3-2-4-6-10;10-9(11)7-6-8-4-2-1-3-5-8/h2-8H,1H3;1-7H.
What are the key properties of 2-nitroethenylbenzene;2-phenylethenyl acetate?
2-nitroethenylbenzene;2-phenylethenyl acetate has a molecular weight of 311.34 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethenylbenzene;2-phenylethenyl acetate is sourced from PubChem (CID 157123844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).