[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate

C17H15ClN2O6 — CID 42985973

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
SMILESCC(OC(=O)COc1cccc(Cl)c1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O6/c1-11(17(22)19-14-7-2-3-8-15(14)20(23)24)26-16(21)10-25-13-6-4-5-12(18)9-13/h2-9,11H,10H2,1H3,(H,19,22)
InChIKeyLRDNATKYHYFLRZ-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.20
Rot. Bonds7

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate (PubChem CID 42985973) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
PubChem CID42985973
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
SMILESCC(OC(=O)COc1cccc(Cl)c1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O6/c1-11(17(22)19-14-7-2-3-8-15(14)20(23)24)26-16(21)10-25-13-6-4-5-12(18)9-13/h2-9,11H,10H2,1H3,(H,19,22)
InChIKeyLRDNATKYHYFLRZ-UHFFFAOYSA-N
XLogP3.20
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982646
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55422486
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764686
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631488
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982982
2-(3-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2788510
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 46623604
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570461
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139404
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982032
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982728

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate (CID 42985973) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate is CC(OC(=O)COc1cccc(Cl)c1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The InChIKey is LRDNATKYHYFLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-11(17(22)19-14-7-2-3-8-15(14)20(23)24)26-16(21)10-25-13-6-4-5-12(18)9-13/h2-9,11H,10H2,1H3,(H,19,22).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate has a molecular weight of 378.77 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 42985973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).