methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate

C11H13ClN2O5 — CID 113334612

IUPACmethyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H13ClN2O5/c1-6-3-10(14(17)18)7(12)4-8(6)13-9(5-15)11(16)19-2/h3-4,9,13,15H,5H2,1-2H3
InChIKeyUEAQPQIUXVLNSW-UHFFFAOYSA-N
MW288.69 g/mol
LogP1.50
Rot. Bonds5

About methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate

methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate (PubChem CID 113334612) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate
PubChem CID113334612
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Namemethyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H13ClN2O5/c1-6-3-10(14(17)18)7(12)4-8(6)13-9(5-15)11(16)19-2/h3-4,9,13,15H,5H2,1-2H3
InChIKeyUEAQPQIUXVLNSW-UHFFFAOYSA-N
XLogP1.50
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 51.50
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'}

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Related Compounds

methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)-2-methylpropanamide
CID 113439011
methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate
CID 62005492
2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107849353
5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
CID 102698897
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
CID 115555788
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372
3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
CID 104668230
1-chloro-4-methyl-2-nitro-5-(sulfamoylamino)benzene
CID 104668379

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate?
The IUPAC name of methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate (CID 113334612) is methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate?
The canonical SMILES for methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate is COC(=O)C(CO)Nc1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate?
The InChIKey is UEAQPQIUXVLNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5/c1-6-3-10(14(17)18)7(12)4-8(6)13-9(5-15)11(16)19-2/h3-4,9,13,15H,5H2,1-2H3.
What are the key properties of methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate?
methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate has a molecular weight of 288.69 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate is sourced from PubChem (CID 113334612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).