[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate

C16H12Cl2N2O5 — CID 7508353

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2N2O5/c1-9(25-16(22)11-7-6-10(17)8-12(11)18)15(21)19-13-4-2-3-5-14(13)20(23)24/h2-9H,1H3,(H,19,21)/t9-/m1/s1
InChIKeySBCYCKMSRMWKIL-SECBINFHSA-N
MW383.19 g/mol
LogP4.09
Rot. Bonds5

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate (PubChem CID 7508353) has the molecular formula C16H12Cl2N2O5 and a molecular weight of 383.19 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
PubChem CID7508353
Molecular FormulaC16H12Cl2N2O5
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2N2O5/c1-9(25-16(22)11-7-6-10(17)8-12(11)18)15(21)19-13-4-2-3-5-14(13)20(23)24/h2-9H,1H3,(H,19,21)/t9-/m1/s1
InChIKeySBCYCKMSRMWKIL-SECBINFHSA-N
XLogP4.09
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 ≤ 54.09
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

[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764686
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009627
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009629
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658630
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 4572506
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787396

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate (CID 7508353) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate is C[C@@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The InChIKey is SBCYCKMSRMWKIL-SECBINFHSA-N. The full InChI is InChI=1S/C16H12Cl2N2O5/c1-9(25-16(22)11-7-6-10(17)8-12(11)18)15(21)19-13-4-2-3-5-14(13)20(23)24/h2-9H,1H3,(H,19,21)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate has a molecular weight of 383.19 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 7508353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).