prop-2-enyl 2-methyl-3-nitrobenzoate

C11H11NO4 — CID 54493532

IUPACprop-2-enyl 2-methyl-3-nitrobenzoate
SMILESC=CCOC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H11NO4/c1-3-7-16-11(13)9-5-4-6-10(8(9)2)12(14)15/h3-6H,1,7H2,2H3
InChIKeyXXLLQRWZFSRUKY-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.25
Rot. Bonds4

About prop-2-enyl 2-methyl-3-nitrobenzoate

prop-2-enyl 2-methyl-3-nitrobenzoate (PubChem CID 54493532) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is prop-2-enyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Nameprop-2-enyl 2-methyl-3-nitrobenzoate
PubChem CID54493532
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameprop-2-enyl 2-methyl-3-nitrobenzoate
SMILESC=CCOC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H11NO4/c1-3-7-16-11(13)9-5-4-6-10(8(9)2)12(14)15/h3-6H,1,7H2,2H3
InChIKeyXXLLQRWZFSRUKY-UHFFFAOYSA-N
XLogP2.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

ethyl 2-methyl-3-nitrobenzoate
CID 2985503
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
1-(3-nitro-2-prop-2-enoxyphenyl)ethanone
CID 71490496
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217
but-3-enyl 2-nitrobenzoate
CID 118039661
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methyl-3-nitrobenzoate?
The IUPAC name of prop-2-enyl 2-methyl-3-nitrobenzoate (CID 54493532) is prop-2-enyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for prop-2-enyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for prop-2-enyl 2-methyl-3-nitrobenzoate is C=CCOC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of prop-2-enyl 2-methyl-3-nitrobenzoate?
The InChIKey is XXLLQRWZFSRUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-3-7-16-11(13)9-5-4-6-10(8(9)2)12(14)15/h3-6H,1,7H2,2H3.
What are the key properties of prop-2-enyl 2-methyl-3-nitrobenzoate?
prop-2-enyl 2-methyl-3-nitrobenzoate has a molecular weight of 221.21 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 54493532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).