[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate

C18H16ClN3O6 — CID 7796553

IUPAC[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H16ClN3O6/c1-11(17(24)21-15-8-7-13(22(26)27)9-14(15)19)28-16(23)10-20-18(25)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,25)(H,21,24)/t11-/m1/s1
InChIKeyIOCDAHJXKKGJBH-LLVKDONJSA-N
MW405.79 g/mol
LogP2.55
Rot. Bonds7

About [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate

[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate (PubChem CID 7796553) has the molecular formula C18H16ClN3O6 and a molecular weight of 405.79 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
PubChem CID7796553
Molecular FormulaC18H16ClN3O6
Molecular Weight405.79 g/mol
Exact Mass405.07
IUPAC Name[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H16ClN3O6/c1-11(17(24)21-15-8-7-13(22(26)27)9-14(15)19)28-16(23)10-20-18(25)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,25)(H,21,24)/t11-/m1/s1
InChIKeyIOCDAHJXKKGJBH-LLVKDONJSA-N
XLogP2.55
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
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'}

Analyze [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 41056813
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55498610
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42970001
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 29155077
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926082
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 42044882
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 3964783
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The IUPAC name of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate (CID 7796553) is [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate.
What is the SMILES notation for [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The canonical SMILES for [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate is C[C@@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The InChIKey is IOCDAHJXKKGJBH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16ClN3O6/c1-11(17(24)21-15-8-7-13(22(26)27)9-14(15)19)28-16(23)10-20-18(25)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,25)(H,21,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate has a molecular weight of 405.79 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate is sourced from PubChem (CID 7796553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).