methyl 2-cyclopropyl-4-nitrobenzoate

C11H11NO4 — CID 71252214

IUPACmethyl 2-cyclopropyl-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1C1CC1
InChIInChI=1S/C11H11NO4/c1-16-11(13)9-5-4-8(12(14)15)6-10(9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyPQAXRSSAMDBUKE-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.26
Rot. Bonds3

About methyl 2-cyclopropyl-4-nitrobenzoate

methyl 2-cyclopropyl-4-nitrobenzoate (PubChem CID 71252214) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 2-cyclopropyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-4-nitrobenzoate
PubChem CID71252214
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 2-cyclopropyl-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1C1CC1
InChIInChI=1S/C11H11NO4/c1-16-11(13)9-5-4-8(12(14)15)6-10(9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyPQAXRSSAMDBUKE-UHFFFAOYSA-N
XLogP2.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 5-nitro-2-(oxiran-2-yl)benzoate
CID 10900226
methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
CID 58575084
2-cyclopropyl-4-nitrophenol
CID 58858109
2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate
CID 118207619
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 50904632
methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 6595687
CID 175897121
CID 175897121

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-4-nitrobenzoate?
The IUPAC name of methyl 2-cyclopropyl-4-nitrobenzoate (CID 71252214) is methyl 2-cyclopropyl-4-nitrobenzoate.
What is the SMILES notation for methyl 2-cyclopropyl-4-nitrobenzoate?
The canonical SMILES for methyl 2-cyclopropyl-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-4-nitrobenzoate?
The InChIKey is PQAXRSSAMDBUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-11(13)9-5-4-8(12(14)15)6-10(9)7-2-3-7/h4-7H,2-3H2,1H3.
What are the key properties of methyl 2-cyclopropyl-4-nitrobenzoate?
methyl 2-cyclopropyl-4-nitrobenzoate has a molecular weight of 221.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-4-nitrobenzoate is sourced from PubChem (CID 71252214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).