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

C16H12ClN3O5 — CID 2567269

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H12ClN3O5/c17-12-5-6-14(18-9-12)19-15(21)10-25-16(22)7-4-11-2-1-3-13(8-11)20(23)24/h1-9H,10H2,(H,18,19,21)/b7-4+
InChIKeyXNFCJGALSAKTFI-QPJJXVBHSA-N
MW361.74 g/mol
LogP2.84
Rot. Bonds6

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

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2567269) 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] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2567269
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H12ClN3O5/c17-12-5-6-14(18-9-12)19-15(21)10-25-16(22)7-4-11-2-1-3-13(8-11)20(23)24/h1-9H,10H2,(H,18,19,21)/b7-4+
InChIKeyXNFCJGALSAKTFI-QPJJXVBHSA-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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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2567269) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is XNFCJGALSAKTFI-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c17-12-5-6-14(18-9-12)19-15(21)10-25-16(22)7-4-11-2-1-3-13(8-11)20(23)24/h1-9H,10H2,(H,18,19,21)/b7-4+.
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-[(5-chloro-2-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-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2567269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).