methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate

C11H10FNO4 — CID 58575084

IUPACmethyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(F)cc1C1CC1
InChIInChI=1S/C11H10FNO4/c1-17-11(14)8-5-10(13(15)16)9(12)4-7(8)6-2-3-6/h4-6H,2-3H2,1H3
InChIKeyKKIPDOCRPDYCMT-UHFFFAOYSA-N
MW239.20 g/mol
LogP2.40
Rot. Bonds3

About methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate

methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate (PubChem CID 58575084) has the molecular formula C11H10FNO4 and a molecular weight of 239.20 g/mol. Its IUPAC name is methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
PubChem CID58575084
Molecular FormulaC11H10FNO4
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Namemethyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(F)cc1C1CC1
InChIInChI=1S/C11H10FNO4/c1-17-11(14)8-5-10(13(15)16)9(12)4-7(8)6-2-3-6/h4-6H,2-3H2,1H3
InChIKeyKKIPDOCRPDYCMT-UHFFFAOYSA-N
XLogP2.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate?
The IUPAC name of methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate (CID 58575084) is methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate.
What is the SMILES notation for methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate?
The canonical SMILES for methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(F)cc1C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate?
The InChIKey is KKIPDOCRPDYCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4/c1-17-11(14)8-5-10(13(15)16)9(12)4-7(8)6-2-3-6/h4-6H,2-3H2,1H3.
What are the key properties of methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate?
methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate has a molecular weight of 239.20 g/mol, XLogP of 2.40, 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-fluoro-5-nitrobenzoate is sourced from PubChem (CID 58575084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).