methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate

C15H18N4O6 — CID 168562941

IUPACmethyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCNc1cc([N+](=O)[O-])ccc1NC1=C(C(=O)OC)CN(CCO)C1=O
InChIInChI=1S/C15H18N4O6/c1-16-12-7-9(19(23)24)3-4-11(12)17-13-10(15(22)25-2)8-18(5-6-20)14(13)21/h3-4,7,16-17,20H,5-6,8H2,1-2H3
InChIKeyUEKHNEPFEHOJMX-UHFFFAOYSA-N
MW350.33 g/mol
LogP0.31
Rot. Bonds7

About methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562941) has the molecular formula C15H18N4O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562941
Molecular FormulaC15H18N4O6
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCNc1cc([N+](=O)[O-])ccc1NC1=C(C(=O)OC)CN(CCO)C1=O
InChIInChI=1S/C15H18N4O6/c1-16-12-7-9(19(23)24)3-4-11(12)17-13-10(15(22)25-2)8-18(5-6-20)14(13)21/h3-4,7,16-17,20H,5-6,8H2,1-2H3
InChIKeyUEKHNEPFEHOJMX-UHFFFAOYSA-N
XLogP0.31
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 50.31
H-Bond Donors ≤ 53
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'}

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-nitrobenzenesulfonic acid
CID 168561653
methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565161
methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565624
methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561590
methyl 4-(2-cyano-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561154
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 1-(2-hydroxyethyl)-4-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563617
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid
CID 168562257
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168562941) is methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate is CNc1cc([N+](=O)[O-])ccc1NC1=C(C(=O)OC)CN(CCO)C1=O.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is UEKHNEPFEHOJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6/c1-16-12-7-9(19(23)24)3-4-11(12)17-13-10(15(22)25-2)8-18(5-6-20)14(13)21/h3-4,7,16-17,20H,5-6,8H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).