dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate

C15H15NO6 — CID 102485846

IUPACdimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CC(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H15NO6/c1-21-13(17)15(14(18)22-2)7-6-11(9-15)10-4-3-5-12(8-10)16(19)20/h3-8,11H,9H2,1-2H3
InChIKeyWZMXBGAVLDZHHG-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.97
Rot. Bonds4

About dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate

dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate (PubChem CID 102485846) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate
PubChem CID102485846
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Namedimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CC(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H15NO6/c1-21-13(17)15(14(18)22-2)7-6-11(9-15)10-4-3-5-12(8-10)16(19)20/h3-8,11H,9H2,1-2H3
InChIKeyWZMXBGAVLDZHHG-UHFFFAOYSA-N
XLogP1.97
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 17384172
methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
CID 160632491
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
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
1-cyclohex-2-en-1-yl-3-nitrobenzene
CID 101155835
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate (CID 102485846) is dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=CC(c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is WZMXBGAVLDZHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6/c1-21-13(17)15(14(18)22-2)7-6-11(9-15)10-4-3-5-12(8-10)16(19)20/h3-8,11H,9H2,1-2H3.
What are the key properties of dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate?
dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 305.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 102485846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).