[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C16H12ClN3O5 — CID 6043886

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccnc1Cl
InChIInChI=1S/C16H12ClN3O5/c17-16-13(5-2-8-18-16)19-14(21)10-25-15(22)7-6-11-3-1-4-12(9-11)20(23)24/h1-9H,10H2,(H,19,21)/b7-6+
InChIKeyZNEOLJKRYIIRGL-VOTSOKGWSA-N
MW361.74 g/mol
LogP2.84
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 6043886) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID6043886
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccnc1Cl
InChIInChI=1S/C16H12ClN3O5/c17-16-13(5-2-8-18-16)19-14(21)10-25-15(22)7-6-11-3-1-4-12(9-11)20(23)24/h1-9H,10H2,(H,19,21)/b7-6+
InChIKeyZNEOLJKRYIIRGL-VOTSOKGWSA-N
XLogP2.84
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate 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 [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 6043886) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is ZNEOLJKRYIIRGL-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c17-16-13(5-2-8-18-16)19-14(21)10-25-15(22)7-6-11-3-1-4-12(9-11)20(23)24/h1-9H,10H2,(H,19,21)/b7-6+.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 361.74 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6043886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).