[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C16H15ClN4O5 — CID 9013925

IUPAC[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15ClN4O5/c17-15-13(2-1-7-20-15)16(23)26-10-14(22)19-9-8-18-11-3-5-12(6-4-11)21(24)25/h1-7,18H,8-10H2,(H,19,22)
InChIKeyJFRVKHOSDOKYJI-UHFFFAOYSA-N
MW378.77 g/mol
LogP2.03
Rot. Bonds8

About [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 9013925) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID9013925
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15ClN4O5/c17-15-13(2-1-7-20-15)16(23)26-10-14(22)19-9-8-18-11-3-5-12(6-4-11)21(24)25/h1-7,18H,8-10H2,(H,19,22)
InChIKeyJFRVKHOSDOKYJI-UHFFFAOYSA-N
XLogP2.03
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203070
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203381
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 8864600
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013765
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013807
2-(2,4-dichlorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308338
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013762
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013830
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 2428089
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 9017889

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 9013925) is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is JFRVKHOSDOKYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O5/c17-15-13(2-1-7-20-15)16(23)26-10-14(22)19-9-8-18-11-3-5-12(6-4-11)21(24)25/h1-7,18H,8-10H2,(H,19,22).
What are the key properties of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 378.77 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 9013925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).