[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

C16H15ClN4O5 — CID 7261686

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN4O5/c1-20(2)12-5-3-10(7-13(12)21(24)25)16(23)26-9-15(22)19-14-6-4-11(17)8-18-14/h3-8H,9H2,1-2H3,(H,18,19,22)
InChIKeyXXUXQYMOAHMXCQ-UHFFFAOYSA-N
MW378.77 g/mol
LogP2.50
Rot. Bonds6

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7261686) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7261686
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN4O5/c1-20(2)12-5-3-10(7-13(12)21(24)25)16(23)26-9-15(22)19-14-6-4-11(17)8-18-14/h3-8H,9H2,1-2H3,(H,18,19,22)
InChIKeyXXUXQYMOAHMXCQ-UHFFFAOYSA-N
XLogP2.50
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate 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

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262000
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650552
[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650375
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 2479152
2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261704
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23887686
N-(5-chloro-2-pyridinyl)-4-fluoro-3-nitrobenzamide
CID 43243955
[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 18080333
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7261686) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is XXUXQYMOAHMXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O5/c1-20(2)12-5-3-10(7-13(12)21(24)25)16(23)26-9-15(22)19-14-6-4-11(17)8-18-14/h3-8H,9H2,1-2H3,(H,18,19,22).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 378.77 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7261686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).