[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C22H18N4O5 — CID 23761827

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)n1-c1ccccc1
InChIInChI=1S/C22H18N4O5/c1-14-10-19(15(2)25(14)17-6-4-3-5-7-17)22(28)31-13-21(27)24-20-9-8-18(26(29)30)11-16(20)12-23/h3-11H,13H2,1-2H3,(H,24,27)
InChIKeyLEJFQOOTXFKYHF-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.67
Rot. Bonds6

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 23761827) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID23761827
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)n1-c1ccccc1
InChIInChI=1S/C22H18N4O5/c1-14-10-19(15(2)25(14)17-6-4-3-5-7-17)22(28)31-13-21(27)24-20-9-8-18(26(29)30)11-16(20)12-23/h3-11H,13H2,1-2H3,(H,24,27)
InChIKeyLEJFQOOTXFKYHF-UHFFFAOYSA-N
XLogP3.67
TPSA127.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820535
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883403
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820555
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 4618740
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55487385
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228741
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883666
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 23761827) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is LEJFQOOTXFKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-14-10-19(15(2)25(14)17-6-4-3-5-7-17)22(28)31-13-21(27)24-20-9-8-18(26(29)30)11-16(20)12-23/h3-11H,13H2,1-2H3,(H,24,27).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 23761827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).