(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate

C14H20ClN4O5+ — CID 7592192

IUPAC(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
SMILESC[NH+](C)CC[NH2+][C@H](CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-]
InChIInChI=1S/C14H19ClN4O5/c1-18(2)6-5-16-11(14(21)22)8-13(20)17-9-3-4-10(15)12(7-9)19(23)24/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,17,20)(H,21,22)/p+1/t11-/m1/s1
InChIKeyPBGSRYLEPTXKOZ-LLVKDONJSA-O
MW359.79 g/mol
LogP-2.60
Rot. Bonds9

About (2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate

(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate (PubChem CID 7592192) has the molecular formula C14H20ClN4O5+ and a molecular weight of 359.79 g/mol. Its IUPAC name is (2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
PubChem CID7592192
Molecular FormulaC14H20ClN4O5+
Molecular Weight359.79 g/mol
Exact Mass359.11
IUPAC Name(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
SMILESC[NH+](C)CC[NH2+][C@H](CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-]
InChIInChI=1S/C14H19ClN4O5/c1-18(2)6-5-16-11(14(21)22)8-13(20)17-9-3-4-10(15)12(7-9)19(23)24/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,17,20)(H,21,22)/p+1/t11-/m1/s1
InChIKeyPBGSRYLEPTXKOZ-LLVKDONJSA-O
XLogP-2.60
TPSA133.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
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'}

Analyze (2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate 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)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate
CID 7592198
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
4-amino-N-(4-chloro-3-nitrophenyl)butanamide
CID 43708466
(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591756
(2S)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592212
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide
CID 1406313
2-(4-chloro-3-nitroanilino)-N-(4-methylphenyl)acetamide
CID 18078607
(2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate
CID 7592272
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725
N-(4-chloro-3-nitrophenyl)-3-(2-chlorophenyl)propanamide
CID 17178923

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate (CID 7592192) is (2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate is C[NH+](C)CC[NH2+][C@H](CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-].
What is the InChIKey of (2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate?
The InChIKey is PBGSRYLEPTXKOZ-LLVKDONJSA-O. The full InChI is InChI=1S/C14H19ClN4O5/c1-18(2)6-5-16-11(14(21)22)8-13(20)17-9-3-4-10(15)12(7-9)19(23)24/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,17,20)(H,21,22)/p+1/t11-/m1/s1.
What are the key properties of (2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate?
(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate has a molecular weight of 359.79 g/mol, XLogP of -2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7592192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).