[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate

C17H17ClN4O5 — CID 42893418

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H17ClN4O5/c1-10(16(23)20-15-7-4-11(18)9-19-15)27-17(24)13-8-12(22(25)26)5-6-14(13)21(2)3/h4-10H,1-3H3,(H,19,20,23)
InChIKeyILILKNZOSURMHR-UHFFFAOYSA-N
MW392.80 g/mol
LogP2.89
Rot. Bonds6

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 42893418) has the molecular formula C17H17ClN4O5 and a molecular weight of 392.80 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID42893418
Molecular FormulaC17H17ClN4O5
Molecular Weight392.80 g/mol
Exact Mass392.09
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H17ClN4O5/c1-10(16(23)20-15-7-4-11(18)9-19-15)27-17(24)13-8-12(22(25)26)5-6-14(13)21(2)3/h4-10H,1-3H3,(H,19,20,23)
InChIKeyILILKNZOSURMHR-UHFFFAOYSA-N
XLogP2.89
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate (CID 42893418) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate is CC(OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is ILILKNZOSURMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O5/c1-10(16(23)20-15-7-4-11(18)9-19-15)27-17(24)13-8-12(22(25)26)5-6-14(13)21(2)3/h4-10H,1-3H3,(H,19,20,23).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 392.80 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 42893418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).