prop-2-enyl 3-methyl-5-nitrobenzoate

C11H11NO4 — CID 22168557

IUPACprop-2-enyl 3-methyl-5-nitrobenzoate
SMILESC=CCOC(=O)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-3-4-16-11(13)9-5-8(2)6-10(7-9)12(14)15/h3,5-7H,1,4H2,2H3
InChIKeyQXYKFLCUGMOBKJ-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.25
Rot. Bonds4

About prop-2-enyl 3-methyl-5-nitrobenzoate

prop-2-enyl 3-methyl-5-nitrobenzoate (PubChem CID 22168557) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is prop-2-enyl 3-methyl-5-nitrobenzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-methyl-5-nitrobenzoate
PubChem CID22168557
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameprop-2-enyl 3-methyl-5-nitrobenzoate
SMILESC=CCOC(=O)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-3-4-16-11(13)9-5-8(2)6-10(7-9)12(14)15/h3,5-7H,1,4H2,2H3
InChIKeyQXYKFLCUGMOBKJ-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

(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
(3-methyl-5-nitrophenyl) prop-2-enoate
CID 139661084
prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate
CID 168610430
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-nitro-5-(3-oxopropyl)benzoate
CID 134641921
prop-2-enyl 2,4,6-trimethylbenzoate
CID 15783311
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate
CID 163526605

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-methyl-5-nitrobenzoate?
The IUPAC name of prop-2-enyl 3-methyl-5-nitrobenzoate (CID 22168557) is prop-2-enyl 3-methyl-5-nitrobenzoate.
What is the SMILES notation for prop-2-enyl 3-methyl-5-nitrobenzoate?
The canonical SMILES for prop-2-enyl 3-methyl-5-nitrobenzoate is C=CCOC(=O)c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of prop-2-enyl 3-methyl-5-nitrobenzoate?
The InChIKey is QXYKFLCUGMOBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-3-4-16-11(13)9-5-8(2)6-10(7-9)12(14)15/h3,5-7H,1,4H2,2H3.
What are the key properties of prop-2-enyl 3-methyl-5-nitrobenzoate?
prop-2-enyl 3-methyl-5-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 3-methyl-5-nitrobenzoate is sourced from PubChem (CID 22168557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).