2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid

C15H14IN3O8 — CID 168562257

IUPAC2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid
SMILESCOC(=O)C1=C(Nc2c(I)cc([N+](=O)[O-])cc2C(=O)O)C(=O)N(CCO)C1
InChIInChI=1S/C15H14IN3O8/c1-27-15(24)9-6-18(2-3-20)13(21)12(9)17-11-8(14(22)23)4-7(19(25)26)5-10(11)16/h4-5,17,20H,2-3,6H2,1H3,(H,22,23)
InChIKeyOLLCPIYXPOHRAD-UHFFFAOYSA-N
MW491.19 g/mol
LogP0.57
Rot. Bonds7

About 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid

2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid (PubChem CID 168562257) has the molecular formula C15H14IN3O8 and a molecular weight of 491.19 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid
PubChem CID168562257
Molecular FormulaC15H14IN3O8
Molecular Weight491.19 g/mol
Exact Mass490.98
IUPAC Name2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid
SMILESCOC(=O)C1=C(Nc2c(I)cc([N+](=O)[O-])cc2C(=O)O)C(=O)N(CCO)C1
InChIInChI=1S/C15H14IN3O8/c1-27-15(24)9-6-18(2-3-20)13(21)12(9)17-11-8(14(22)23)4-7(19(25)26)5-10(11)16/h4-5,17,20H,2-3,6H2,1H3,(H,22,23)
InChIKeyOLLCPIYXPOHRAD-UHFFFAOYSA-N
XLogP0.57
TPSA159.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.19
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565624
methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562941
methyl 4-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562088
methyl 4-(2,6-dichloro-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562169
methyl 4-(2,3-dimethyl-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562084
methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561454
methyl 4-(3-chloro-2,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565326
methyl 4-(3-benzylsulfonyl-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562794
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565080
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-nitrobenzenesulfonic acid
CID 168561653

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid?
The IUPAC name of 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid (CID 168562257) is 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid is COC(=O)C1=C(Nc2c(I)cc([N+](=O)[O-])cc2C(=O)O)C(=O)N(CCO)C1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid?
The InChIKey is OLLCPIYXPOHRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3O8/c1-27-15(24)9-6-18(2-3-20)13(21)12(9)17-11-8(14(22)23)4-7(19(25)26)5-10(11)16/h4-5,17,20H,2-3,6H2,1H3,(H,22,23).
What are the key properties of 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid?
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid has a molecular weight of 491.19 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid is sourced from PubChem (CID 168562257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).