methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C18H22BrN3O7 — CID 168561475

IUPACmethyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCOc1cc(NC2=C(C(=O)OC)CN(CCO)C2=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H22BrN3O7/c1-3-4-7-29-15-9-13(14(22(26)27)8-12(15)19)20-16-11(18(25)28-2)10-21(5-6-23)17(16)24/h8-9,20,23H,3-7,10H2,1-2H3
InChIKeyUCMKXQIFMSBCLT-UHFFFAOYSA-N
MW472.29 g/mol
LogP2.21
Rot. Bonds10

About methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561475) has the molecular formula C18H22BrN3O7 and a molecular weight of 472.29 g/mol. Its IUPAC name is methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561475
Molecular FormulaC18H22BrN3O7
Molecular Weight472.29 g/mol
Exact Mass471.06
IUPAC Namemethyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCOc1cc(NC2=C(C(=O)OC)CN(CCO)C2=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H22BrN3O7/c1-3-4-7-29-15-9-13(14(22(26)27)8-12(15)19)20-16-11(18(25)28-2)10-21(5-6-23)17(16)24/h8-9,20,23H,3-7,10H2,1-2H3
InChIKeyUCMKXQIFMSBCLT-UHFFFAOYSA-N
XLogP2.21
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-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 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
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
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-nitrobenzenesulfonic acid
CID 168561653
methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561590
methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562929
methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562941
methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561454
methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561654
methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565160
methyl 4-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562088
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-(3,5-dibromo-4-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561510

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561475) is methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCCCOc1cc(NC2=C(C(=O)OC)CN(CCO)C2=O)c([N+](=O)[O-])cc1Br.
What is the InChIKey of methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is UCMKXQIFMSBCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O7/c1-3-4-7-29-15-9-13(14(22(26)27)8-12(15)19)20-16-11(18(25)28-2)10-21(5-6-23)17(16)24/h8-9,20,23H,3-7,10H2,1-2H3.
What are the key properties of methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 472.29 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).