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

C13H14N4O5 — CID 592893

IUPACmethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C13H14N4O5/c1-15-6-8(4-11(15)13(19)22-3)14-12(18)10-5-9(17(20)21)7-16(10)2/h4-7H,1-3H3,(H,14,18)
InChIKeyCXOUMWIFPBNLCI-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.31
Rot. Bonds4

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

methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate (PubChem CID 592893) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
PubChem CID592893
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Namemethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C13H14N4O5/c1-15-6-8(4-11(15)13(19)22-3)14-12(18)10-5-9(17(20)21)7-16(10)2/h4-7H,1-3H3,(H,14,18)
InChIKeyCXOUMWIFPBNLCI-UHFFFAOYSA-N
XLogP1.31
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate (CID 592893) is methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.
What is the InChIKey of methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
The InChIKey is CXOUMWIFPBNLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-15-6-8(4-11(15)13(19)22-3)14-12(18)10-5-9(17(20)21)7-16(10)2/h4-7H,1-3H3,(H,14,18).
What are the key properties of methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate has a molecular weight of 306.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate is sourced from PubChem (CID 592893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).