[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate

C16H12Cl2N2O5 — CID 2356570

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2N2O5/c1-9-2-3-11(18)7-13(9)19-15(21)8-25-16(22)12-6-10(17)4-5-14(12)20(23)24/h2-7H,8H2,1H3,(H,19,21)
InChIKeyKVGYXRHHOWUMQN-UHFFFAOYSA-N
MW383.19 g/mol
LogP4.01
Rot. Bonds5

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 2356570) has the molecular formula C16H12Cl2N2O5 and a molecular weight of 383.19 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID2356570
Molecular FormulaC16H12Cl2N2O5
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2N2O5/c1-9-2-3-11(18)7-13(9)19-15(21)8-25-16(22)12-6-10(17)4-5-14(12)20(23)24/h2-7H,8H2,1H3,(H,19,21)
InChIKeyKVGYXRHHOWUMQN-UHFFFAOYSA-N
XLogP4.01
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2554112
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510846
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 2356570) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is KVGYXRHHOWUMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O5/c1-9-2-3-11(18)7-13(9)19-15(21)8-25-16(22)12-6-10(17)4-5-14(12)20(23)24/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 383.19 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2356570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).