methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate

C14H15NO6 — CID 58376258

IUPACmethyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(OC2(C(C)=O)CC2)cc1C
InChIInChI=1S/C14H15NO6/c1-8-6-12(21-14(4-5-14)9(2)16)11(15(18)19)7-10(8)13(17)20-3/h6-7H,4-5H2,1-3H3
InChIKeyQREQSGKVMKCNOS-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.19
Rot. Bonds5

About methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate

methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate (PubChem CID 58376258) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate
PubChem CID58376258
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Namemethyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(OC2(C(C)=O)CC2)cc1C
InChIInChI=1S/C14H15NO6/c1-8-6-12(21-14(4-5-14)9(2)16)11(15(18)19)7-10(8)13(17)20-3/h6-7H,4-5H2,1-3H3
InChIKeyQREQSGKVMKCNOS-UHFFFAOYSA-N
XLogP2.19
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate
CID 159450517
methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate
CID 169031252
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate?
The IUPAC name of methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate (CID 58376258) is methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate.
What is the SMILES notation for methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate?
The canonical SMILES for methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(OC2(C(C)=O)CC2)cc1C.
What is the InChIKey of methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate?
The InChIKey is QREQSGKVMKCNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-8-6-12(21-14(4-5-14)9(2)16)11(15(18)19)7-10(8)13(17)20-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate?
methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate has a molecular weight of 293.28 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate is sourced from PubChem (CID 58376258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).