[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate

C16H12ClN3O5 — CID 5025712

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H12ClN3O5/c17-12-4-7-14(18-9-12)19-15(21)10-25-16(22)8-3-11-1-5-13(6-2-11)20(23)24/h1-9H,10H2,(H,18,19,21)
InChIKeyIQCXJWKXZLHXLY-UHFFFAOYSA-N
MW361.74 g/mol
LogP2.84
Rot. Bonds6

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate (PubChem CID 5025712) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
PubChem CID5025712
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H12ClN3O5/c17-12-4-7-14(18-9-12)19-15(21)10-25-16(22)8-3-11-1-5-13(6-2-11)20(23)24/h1-9H,10H2,(H,18,19,21)
InChIKeyIQCXJWKXZLHXLY-UHFFFAOYSA-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': 'Michael_acceptor_1', '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-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6064785
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 46793180
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 875621
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508614
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873938
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46793025
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2426056
(E)-3-(4-nitrophenyl)-N-(5-nitro-2-pyridinyl)prop-2-enamide
CID 6085357
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852552

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate (CID 5025712) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is IQCXJWKXZLHXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c17-12-4-7-14(18-9-12)19-15(21)10-25-16(22)8-3-11-1-5-13(6-2-11)20(23)24/h1-9H,10H2,(H,18,19,21).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-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-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 5025712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).