methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate

C12H13NO5 — CID 59129309

IUPACmethyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(OC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H13NO5/c1-17-10-4-3-8(7-9(10)13(15)16)12(5-6-12)11(14)18-2/h3-4,7H,5-6H2,1-2H3
InChIKeyXPLSIXHRCZNHMU-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.81
Rot. Bonds4

About methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate

methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate (PubChem CID 59129309) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
PubChem CID59129309
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(OC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H13NO5/c1-17-10-4-3-8(7-9(10)13(15)16)12(5-6-12)11(14)18-2/h3-4,7H,5-6H2,1-2H3
InChIKeyXPLSIXHRCZNHMU-UHFFFAOYSA-N
XLogP1.81
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 159144289
methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963863
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-amino-N-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxamide
CID 113385263
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 46738657
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
methyl 1-(5-hydroxy-2-methoxyphenyl)cyclopropane-1-carboxylate
CID 105478906
methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 177397323
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate (CID 59129309) is methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(OC)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate?
The InChIKey is XPLSIXHRCZNHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-10-4-3-8(7-9(10)13(15)16)12(5-6-12)11(14)18-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate?
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 59129309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).