[nitro(phenyl)methyl] prop-2-enyl carbonate

C11H11NO5 — CID 87148469

IUPAC[nitro(phenyl)methyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-2-8-16-11(13)17-10(12(14)15)9-6-4-3-5-7-9/h2-7,10H,1,8H2
InChIKeyJNKYKPPUAANXLQ-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.30
Rot. Bonds5

About [nitro(phenyl)methyl] prop-2-enyl carbonate

[nitro(phenyl)methyl] prop-2-enyl carbonate (PubChem CID 87148469) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is [nitro(phenyl)methyl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[nitro(phenyl)methyl] prop-2-enyl carbonate
PubChem CID87148469
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name[nitro(phenyl)methyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-2-8-16-11(13)17-10(12(14)15)9-6-4-3-5-7-9/h2-7,10H,1,8H2
InChIKeyJNKYKPPUAANXLQ-UHFFFAOYSA-N
XLogP2.30
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [nitro(phenyl)methyl] prop-2-enyl carbonate 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

[nitro(phenyl)methyl] benzoate
CID 87645389
O-[nitro(phenyl)methyl]hydroxylamine
CID 18508857
[hydroperoxy(nitro)methyl]benzene
CID 22662120
prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
CID 24867814
benzene-1,2-diol;bis(prop-2-enyl) carbonate
CID 23056283
2-phenyl-2-prop-2-enoxyacetate
CID 131736719
[nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate
CID 175062353
2,2-diphenylacetic acid;3-prop-2-enoxyprop-1-ene
CID 174460969
(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
CID 97456126
2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid
CID 117059488
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854

Frequently Asked Questions

What is the IUPAC name of [nitro(phenyl)methyl] prop-2-enyl carbonate?
The IUPAC name of [nitro(phenyl)methyl] prop-2-enyl carbonate (CID 87148469) is [nitro(phenyl)methyl] prop-2-enyl carbonate.
What is the SMILES notation for [nitro(phenyl)methyl] prop-2-enyl carbonate?
The canonical SMILES for [nitro(phenyl)methyl] prop-2-enyl carbonate is C=CCOC(=O)OC(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [nitro(phenyl)methyl] prop-2-enyl carbonate?
The InChIKey is JNKYKPPUAANXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-2-8-16-11(13)17-10(12(14)15)9-6-4-3-5-7-9/h2-7,10H,1,8H2.
What are the key properties of [nitro(phenyl)methyl] prop-2-enyl carbonate?
[nitro(phenyl)methyl] prop-2-enyl carbonate has a molecular weight of 237.21 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [nitro(phenyl)methyl] prop-2-enyl carbonate is sourced from PubChem (CID 87148469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).