[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C14H13ClN2O5 — CID 2618562

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H13ClN2O5/c1-2-3-4-5-14(19)22-9-13(18)16-12-8-10(17(20)21)6-7-11(12)15/h2-8H,9H2,1H3,(H,16,18)/b3-2+,5-4+
InChIKeyUAFLNLWUCQDGKJ-MQQKCMAXSA-N
MW324.72 g/mol
LogP2.86
Rot. Bonds6

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 2618562) has the molecular formula C14H13ClN2O5 and a molecular weight of 324.72 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID2618562
Molecular FormulaC14H13ClN2O5
Molecular Weight324.72 g/mol
Exact Mass324.05
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H13ClN2O5/c1-2-3-4-5-14(19)22-9-13(18)16-12-8-10(17(20)21)6-7-11(12)15/h2-8H,9H2,1H3,(H,16,18)/b3-2+,5-4+
InChIKeyUAFLNLWUCQDGKJ-MQQKCMAXSA-N
XLogP2.86
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46793025
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779222
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 5226366
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27043311
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 29316284
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16958723
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 2618562) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is UAFLNLWUCQDGKJ-MQQKCMAXSA-N. The full InChI is InChI=1S/C14H13ClN2O5/c1-2-3-4-5-14(19)22-9-13(18)16-12-8-10(17(20)21)6-7-11(12)15/h2-8H,9H2,1H3,(H,16,18)/b3-2+,5-4+.
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 324.72 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 2618562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).