ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate

C11H12N2O6 — CID 118553115

IUPACethyl 4-acetamido-5-hydroxy-2-nitrobenzoate
SMILESCCOC(=O)c1cc(O)c(NC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-3-19-11(16)7-4-10(15)8(12-6(2)14)5-9(7)13(17)18/h4-5,15H,3H2,1-2H3,(H,12,14)
InChIKeyHJNMZRABPIPBHF-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.44
Rot. Bonds4

About ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate

ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate (PubChem CID 118553115) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-acetamido-5-hydroxy-2-nitrobenzoate
PubChem CID118553115
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Nameethyl 4-acetamido-5-hydroxy-2-nitrobenzoate
SMILESCCOC(=O)c1cc(O)c(NC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-3-19-11(16)7-4-10(15)8(12-6(2)14)5-9(7)13(17)18/h4-5,15H,3H2,1-2H3,(H,12,14)
InChIKeyHJNMZRABPIPBHF-UHFFFAOYSA-N
XLogP1.44
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
5-acetamido-4-ethoxy-2-nitrobenzoic acid
CID 56605207
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate?
The IUPAC name of ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate (CID 118553115) is ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate.
What is the SMILES notation for ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate?
The canonical SMILES for ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate is CCOC(=O)c1cc(O)c(NC(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate?
The InChIKey is HJNMZRABPIPBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-3-19-11(16)7-4-10(15)8(12-6(2)14)5-9(7)13(17)18/h4-5,15H,3H2,1-2H3,(H,12,14).
What are the key properties of ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate?
ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate has a molecular weight of 268.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate is sourced from PubChem (CID 118553115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).