dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate

C18H20N2O6 — CID 19031539

IUPACdimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate
SMILESCNC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C(C)C1
InChIInChI=1S/C18H20N2O6/c1-10-8-13(19-2)16(18(22)26-4)15(14(10)17(21)25-3)11-6-5-7-12(9-11)20(23)24/h5-7,9,15,19H,8H2,1-4H3
InChIKeySKKRMJJARVELPV-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.22
Rot. Bonds5

About dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate

dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate (PubChem CID 19031539) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate
PubChem CID19031539
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namedimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate
SMILESCNC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C(C)C1
InChIInChI=1S/C18H20N2O6/c1-10-8-13(19-2)16(18(22)26-4)15(14(10)17(21)25-3)11-6-5-7-12(9-11)20(23)24/h5-7,9,15,19H,8H2,1-4H3
InChIKeySKKRMJJARVELPV-UHFFFAOYSA-N
XLogP2.22
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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CID 4485
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CID 4507
Nicardipine Hydrochloride
CID 41114
Nilvadipine
CID 4494
Lercanidipine
CID 65866
Cilnidipine
CID 5282138
Benidipine
CID 656668
Aranidipine
CID 2225
(+)-Niguldipine
CID 6918097

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate (CID 19031539) is dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate is CNC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C(C)C1.
What is the InChIKey of dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate?
The InChIKey is SKKRMJJARVELPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-10-8-13(19-2)16(18(22)26-4)15(14(10)17(21)25-3)11-6-5-7-12(9-11)20(23)24/h5-7,9,15,19H,8H2,1-4H3.
What are the key properties of dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate?
dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate has a molecular weight of 360.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methyl-6-(methylamino)-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate is sourced from PubChem (CID 19031539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).