methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate

C19H14N2O5 — CID 23030228

IUPACmethyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O5/c1-26-19(23)17-12-20(18(22)13-6-3-2-4-7-13)11-16(17)14-8-5-9-15(10-14)21(24)25/h2-12H,1H3
InChIKeyHAHQMQPWPRONJN-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.54
Rot. Bonds4

About methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate

methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate (PubChem CID 23030228) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
PubChem CID23030228
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Namemethyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O5/c1-26-19(23)17-12-20(18(22)13-6-3-2-4-7-13)11-16(17)14-8-5-9-15(10-14)21(24)25/h2-12H,1H3
InChIKeyHAHQMQPWPRONJN-UHFFFAOYSA-N
XLogP3.54
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(3-nitrophenyl)benzoate
CID 11708670
1,3-dinitrobenzene;methyl benzoate
CID 174443884
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999232
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
CID 70421121
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
4-methoxy-3-(3-nitrophenyl)benzoyl chloride
CID 118072392
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate (CID 23030228) is methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate is COC(=O)c1cn(C(=O)c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate?
The InChIKey is HAHQMQPWPRONJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-26-19(23)17-12-20(18(22)13-6-3-2-4-7-13)11-16(17)14-8-5-9-15(10-14)21(24)25/h2-12H,1H3.
What are the key properties of methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate?
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 23030228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).