2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C17H18N2O7 — CID 42987820

IUPAC2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCc2cc([N+](=O)[O-])ccc2OC)c1C
InChIInChI=1S/C17H18N2O7/c1-9-14(16(20)25-4)10(2)18-15(9)17(21)26-8-11-7-12(19(22)23)5-6-13(11)24-3/h5-7,18H,8H2,1-4H3
InChIKeyWCLRRRJWDCQKCP-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.69
Rot. Bonds6

About 2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 42987820) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID42987820
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCc2cc([N+](=O)[O-])ccc2OC)c1C
InChIInChI=1S/C17H18N2O7/c1-9-14(16(20)25-4)10(2)18-15(9)17(21)26-8-11-7-12(19(22)23)5-6-13(11)24-3/h5-7,18H,8H2,1-4H3
InChIKeyWCLRRRJWDCQKCP-UHFFFAOYSA-N
XLogP2.69
TPSA120.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.69
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

2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
(2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate
CID 47035286
methyl 5-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46564097
(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate
CID 31682750
(2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 31668852
2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557792
2-O-[(4-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660217
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
(2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571104
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8944747
2-O-[(3-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557828

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 42987820) is 2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCc2cc([N+](=O)[O-])ccc2OC)c1C.
What is the InChIKey of 2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is WCLRRRJWDCQKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-9-14(16(20)25-4)10(2)18-15(9)17(21)26-8-11-7-12(19(22)23)5-6-13(11)24-3/h5-7,18H,8H2,1-4H3.
What are the key properties of 2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 362.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 42987820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).