methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate

C12H13N5O5 — CID 10686144

IUPACmethyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C12H13N5O5/c1-15-5-7(4-8(15)12(19)22-3)13-11(18)10-14-9(17(20)21)6-16(10)2/h4-6H,1-3H3,(H,13,18)
InChIKeyMIQASMOQOJBMRF-UHFFFAOYSA-N
MW307.27 g/mol
LogP0.71
Rot. Bonds4

About methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate

methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate (PubChem CID 10686144) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate
PubChem CID10686144
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Namemethyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C12H13N5O5/c1-15-5-7(4-8(15)12(19)22-3)13-11(18)10-14-9(17(20)21)6-16(10)2/h4-6H,1-3H3,(H,13,18)
InChIKeyMIQASMOQOJBMRF-UHFFFAOYSA-N
XLogP0.71
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 170108124
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 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 69410524
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
methyl 4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 101211540
methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 160927737
methyl 1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 163403961
methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate
CID 75376809
methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate
CID 118069032
methyl 1-methyl-4-[(4-methyl-1H-pyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
CID 145376002
methyl 1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate
CID 171802130
methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate
CID 157094570

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate (CID 10686144) is methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2nc([N+](=O)[O-])cn2C)cn1C.
What is the InChIKey of methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate?
The InChIKey is MIQASMOQOJBMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5/c1-15-5-7(4-8(15)12(19)22-3)13-11(18)10-14-9(17(20)21)6-16(10)2/h4-6H,1-3H3,(H,13,18).
What are the key properties of methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate?
methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate has a molecular weight of 307.27 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate is sourced from PubChem (CID 10686144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).