[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

C18H15ClN2O5 — CID 7850318

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN2O5/c1-12-4-2-3-5-13(12)6-9-18(23)26-11-17(22)20-15-8-7-14(19)10-16(15)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b9-6+
InChIKeyPLZRXTUSQXTNSY-RMKNXTFCSA-N
MW374.78 g/mol
LogP3.75
Rot. Bonds6

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 7850318) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID7850318
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN2O5/c1-12-4-2-3-5-13(12)6-9-18(23)26-11-17(22)20-15-8-7-14(19)10-16(15)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b9-6+
InChIKeyPLZRXTUSQXTNSY-RMKNXTFCSA-N
XLogP3.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.75
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'}

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Related Compounds

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485682
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543754
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 29142984
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663913
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605036
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603947
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2512041
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605177

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 7850318) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is PLZRXTUSQXTNSY-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-12-4-2-3-5-13(12)6-9-18(23)26-11-17(22)20-15-8-7-14(19)10-16(15)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b9-6+.
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 374.78 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7850318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).