[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C16H16ClN3O7 — CID 18128468

IUPAC[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCOc1cc(OC)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)cc1Cl
InChIInChI=1S/C16H16ClN3O7/c1-19-7-9(20(23)24)4-12(19)16(22)27-8-15(21)18-11-5-10(17)13(25-2)6-14(11)26-3/h4-7H,8H2,1-3H3,(H,18,21)
InChIKeyQFKUZSOPYYVIMD-UHFFFAOYSA-N
MW397.77 g/mol
LogP2.40
Rot. Bonds7

About [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18128468) has the molecular formula C16H16ClN3O7 and a molecular weight of 397.77 g/mol. Its IUPAC name is [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18128468
Molecular FormulaC16H16ClN3O7
Molecular Weight397.77 g/mol
Exact Mass397.07
IUPAC Name[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCOc1cc(OC)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)cc1Cl
InChIInChI=1S/C16H16ClN3O7/c1-19-7-9(20(23)24)4-12(19)16(22)27-8-15(21)18-11-5-10(17)13(25-2)6-14(11)26-3/h4-7H,8H2,1-3H3,(H,18,21)
InChIKeyQFKUZSOPYYVIMD-UHFFFAOYSA-N
XLogP2.40
TPSA121.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531354
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860657
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751407
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 41161591
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 23859774
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103001
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328
[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531382
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18128468) is [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is COc1cc(OC)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)cc1Cl.
What is the InChIKey of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is QFKUZSOPYYVIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O7/c1-19-7-9(20(23)24)4-12(19)16(22)27-8-15(21)18-11-5-10(17)13(25-2)6-14(11)26-3/h4-7H,8H2,1-3H3,(H,18,21).
What are the key properties of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 397.77 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18128468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).