methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate

C14H15N3O5 — CID 157051092

IUPACmethyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C14H15N3O5/c1-15-7-9(4-12(15)14(19)22-3)5-13(18)11-6-10(17(20)21)8-16(11)2/h4,6-8H,5H2,1-3H3
InChIKeyNQDQHKRWYIEZGN-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.48
Rot. Bonds5

About methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate

methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate (PubChem CID 157051092) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate
PubChem CID157051092
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namemethyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C14H15N3O5/c1-15-7-9(4-12(15)14(19)22-3)5-13(18)11-6-10(17(20)21)8-16(11)2/h4,6-8H,5H2,1-3H3
InChIKeyNQDQHKRWYIEZGN-UHFFFAOYSA-N
XLogP1.48
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
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

methyl 4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carboxylate
CID 58357323
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103085
methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 170108124
methyl 4-(2-aminobutyl)-1-methylpyrrole-2-carboxylate
CID 170888773
(3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102995
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106184509
methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 158605579
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103084
ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate
CID 160585421

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate (CID 157051092) is methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate is COC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.
What is the InChIKey of methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate?
The InChIKey is NQDQHKRWYIEZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-15-7-9(4-12(15)14(19)22-3)5-13(18)11-6-10(17(20)21)8-16(11)2/h4,6-8H,5H2,1-3H3.
What are the key properties of methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate?
methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 157051092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).