dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate

C14H15NO6 — CID 139350699

IUPACdimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15NO6/c1-20-12(16)14(13(17)21-2)7-6-11(14)9-4-3-5-10(8-9)15(18)19/h3-5,8,11H,6-7H2,1-2H3
InChIKeyMAESNDPPUPICEF-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.80
Rot. Bonds4

About dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate

dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate (PubChem CID 139350699) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
PubChem CID139350699
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Namedimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15NO6/c1-20-12(16)14(13(17)21-2)7-6-11(14)9-4-3-5-10(8-9)15(18)19/h3-5,8,11H,6-7H2,1-2H3
InChIKeyMAESNDPPUPICEF-UHFFFAOYSA-N
XLogP1.80
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate
CID 102485846
methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
CID 160632491
methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 17384172
methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
CID 15206076
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
methyl 1-(methylamino)-3-(3-nitrophenoxy)cyclopentane-1-carboxylate
CID 79646437
methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273791
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
(1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene
CID 10319819
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate (CID 139350699) is dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate?
The InChIKey is MAESNDPPUPICEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-20-12(16)14(13(17)21-2)7-6-11(14)9-4-3-5-10(8-9)15(18)19/h3-5,8,11H,6-7H2,1-2H3.
What are the key properties of dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate?
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate has a molecular weight of 293.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 139350699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).