[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C17H16ClN3O5 — CID 2554112

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16ClN3O5/c1-20(2)13-6-4-12(5-7-13)19-16(22)10-26-17(23)14-9-11(18)3-8-15(14)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyPCRKDIOTOTXGGO-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.11
Rot. Bonds6

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 2554112) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID2554112
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16ClN3O5/c1-20(2)13-6-4-12(5-7-13)19-16(22)10-26-17(23)14-9-11(18)3-8-15(14)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyPCRKDIOTOTXGGO-UHFFFAOYSA-N
XLogP3.11
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2352335
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 26165130
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate
CID 3987525
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286257
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 55314955
methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate
CID 60578817
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2389590

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 2554112) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is CN(C)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is PCRKDIOTOTXGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-20(2)13-6-4-12(5-7-13)19-16(22)10-26-17(23)14-9-11(18)3-8-15(14)21(24)25/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 377.78 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2554112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).