methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate

C13H13NO6 — CID 55728790

IUPACmethyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)C2CC2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO6/c1-19-12(15)9-4-2-8(3-5-9)7-20-13(16)10-6-11(10)14(17)18/h2-5,10-11H,6-7H2,1H3
InChIKeyPNRIZHAJHGTGRU-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.18
Rot. Bonds5

About methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate

methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate (PubChem CID 55728790) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate
PubChem CID55728790
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Namemethyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)C2CC2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO6/c1-19-12(15)9-4-2-8(3-5-9)7-20-13(16)10-6-11(10)14(17)18/h2-5,10-11H,6-7H2,1H3
InChIKeyPNRIZHAJHGTGRU-UHFFFAOYSA-N
XLogP1.18
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.18
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

methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate
CID 39870404
phenacyl 2-nitrocyclopropane-1-carboxylate
CID 55728545
(2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate
CID 55999297
methyl 4-[[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
CID 8020683
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[(chloroamino)oxymethyl]benzoate
CID 88567653
cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate
CID 95760144
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate
CID 161044982
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate?
The IUPAC name of methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate (CID 55728790) is methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate?
The canonical SMILES for methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)C2CC2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate?
The InChIKey is PNRIZHAJHGTGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-19-12(15)9-4-2-8(3-5-9)7-20-13(16)10-6-11(10)14(17)18/h2-5,10-11H,6-7H2,1H3.
What are the key properties of methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate?
methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate has a molecular weight of 279.25 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate is sourced from PubChem (CID 55728790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).