methyl 3-hydroxy-2-(4-nitroanilino)propanoate

C10H12N2O5 — CID 62004923

IUPACmethyl 3-hydroxy-2-(4-nitroanilino)propanoate
SMILESCOC(=O)C(CO)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O5/c1-17-10(14)9(6-13)11-7-2-4-8(5-3-7)12(15)16/h2-5,9,11,13H,6H2,1H3
InChIKeyHBFQNSIIVDMEEZ-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.54
Rot. Bonds5

About methyl 3-hydroxy-2-(4-nitroanilino)propanoate

methyl 3-hydroxy-2-(4-nitroanilino)propanoate (PubChem CID 62004923) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(4-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(4-nitroanilino)propanoate
PubChem CID62004923
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Namemethyl 3-hydroxy-2-(4-nitroanilino)propanoate
SMILESCOC(=O)C(CO)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O5/c1-17-10(14)9(6-13)11-7-2-4-8(5-3-7)12(15)16/h2-5,9,11,13H,6H2,1H3
InChIKeyHBFQNSIIVDMEEZ-UHFFFAOYSA-N
XLogP0.54
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.54
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 (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate
CID 62004729
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
CID 83003318
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
(3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride
CID 170988161
2-(4-nitroanilino)propanamide
CID 43400796
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid
CID 76851981
methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate
CID 114242268

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(4-nitroanilino)propanoate?
The IUPAC name of methyl 3-hydroxy-2-(4-nitroanilino)propanoate (CID 62004923) is methyl 3-hydroxy-2-(4-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(4-nitroanilino)propanoate?
The canonical SMILES for methyl 3-hydroxy-2-(4-nitroanilino)propanoate is COC(=O)C(CO)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-hydroxy-2-(4-nitroanilino)propanoate?
The InChIKey is HBFQNSIIVDMEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-17-10(14)9(6-13)11-7-2-4-8(5-3-7)12(15)16/h2-5,9,11,13H,6H2,1H3.
What are the key properties of methyl 3-hydroxy-2-(4-nitroanilino)propanoate?
methyl 3-hydroxy-2-(4-nitroanilino)propanoate has a molecular weight of 240.22 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(4-nitroanilino)propanoate is sourced from PubChem (CID 62004923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).