(4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate

C15H13ClN2O4 — CID 56799793

IUPAC(4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate
SMILESCc1cc(Cl)ccc1OC(=O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O4/c1-10-8-11(16)6-7-14(10)22-15(19)9-17-12-4-2-3-5-13(12)18(20)21/h2-8,17H,9H2,1H3
InChIKeyGLIKFOCPUCRPLI-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.57
Rot. Bonds5

About (4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate

(4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate (PubChem CID 56799793) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate
PubChem CID56799793
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name(4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate
SMILESCc1cc(Cl)ccc1OC(=O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O4/c1-10-8-11(16)6-7-14(10)22-15(19)9-17-12-4-2-3-5-13(12)18(20)21/h2-8,17H,9H2,1H3
InChIKeyGLIKFOCPUCRPLI-UHFFFAOYSA-N
XLogP3.57
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.57
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26507122
propyl 2-(2-nitroanilino)acetate
CID 175410298
(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
CID 19172641
2-(4-chloro-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9195708
1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone
CID 110823679
2-(4-chloro-2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 766399
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764686
3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
CID 54286951
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
2-(4-chloro-2-methylphenoxy)-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]acetamide
CID 9317103
2-(4-chloro-2-methylphenoxy)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8709034
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(2-nitrophenyl)acetamide
CID 9254284

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate?
The IUPAC name of (4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate (CID 56799793) is (4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate?
The canonical SMILES for (4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate is Cc1cc(Cl)ccc1OC(=O)CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of (4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate?
The InChIKey is GLIKFOCPUCRPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-10-8-11(16)6-7-14(10)22-15(19)9-17-12-4-2-3-5-13(12)18(20)21/h2-8,17H,9H2,1H3.
What are the key properties of (4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate?
(4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate has a molecular weight of 320.73 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate is sourced from PubChem (CID 56799793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).