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

C14H16N4O5 — CID 14635725

IUPACethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C14H16N4O5/c1-4-23-14(20)12-5-9(7-16(12)2)15-13(19)11-6-10(18(21)22)8-17(11)3/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyVLRJSGHLXGAJDQ-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.70
Rot. Bonds5

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

ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate (PubChem CID 14635725) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
PubChem CID14635725
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Nameethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C14H16N4O5/c1-4-23-14(20)12-5-9(7-16(12)2)15-13(19)11-6-10(18(21)22)8-17(11)3/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyVLRJSGHLXGAJDQ-UHFFFAOYSA-N
XLogP1.70
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.70
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

Ethyl 4-Nitropyrrole-2-carboxylate
CID 242169
Methyl 4-nitro-1h-pyrrole-2-carboxylate
CID 261887
Methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
CID 2759930
Methyl 1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxylate
CID 592893
methyl 4-amino-1-methyl-1H-pyrrole-2-carboxylate hydrochloride
CID 2794656
2-Phenylethyl 4-[[4-(methoxycarbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 44249788
Methyl 4-nitro-1-(2,3,3-triiodoallyl)pyrrole-2-carboxylate
CID 497095
1-Methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxylic acid
CID 404110
Methyl 4-amino-1-methyl-1H-pyrrole-2-carboxylate
CID 2794657
4-[[4-(Methoxycarbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
CID 23541315
Ethyl 1,5-dimethyl-4-nitropyrrole-2-carboxylate
CID 332127
Ethyl 4-acetamido-1-methylpyrrole-2-carboxylate
CID 332143

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate (CID 14635725) is ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.
What is the InChIKey of ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
The InChIKey is VLRJSGHLXGAJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5/c1-4-23-14(20)12-5-9(7-16(12)2)15-13(19)11-6-10(18(21)22)8-17(11)3/h5-8H,4H2,1-3H3,(H,15,19).
What are the key properties of ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate has a molecular weight of 320.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate is sourced from PubChem (CID 14635725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).