[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate

C16H14N2O7 — CID 7798270

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O7/c1-24-10-6-7-12(13(8-10)18(22)23)17-15(20)9-25-16(21)11-4-2-3-5-14(11)19/h2-8,19H,9H2,1H3,(H,17,20)
InChIKeyJYSUZJFISCEOFL-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.10
Rot. Bonds6

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 7798270) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
PubChem CID7798270
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O7/c1-24-10-6-7-12(13(8-10)18(22)23)17-15(20)9-25-16(21)11-4-2-3-5-14(11)19/h2-8,19H,9H2,1H3,(H,17,20)
InChIKeyJYSUZJFISCEOFL-UHFFFAOYSA-N
XLogP2.10
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787669
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23793743
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 33278416
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
2-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2798189
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540072
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 3390113
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671882

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate (CID 7798270) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate is COc1ccc(NC(=O)COC(=O)c2ccccc2O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is JYSUZJFISCEOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-24-10-6-7-12(13(8-10)18(22)23)17-15(20)9-25-16(21)11-4-2-3-5-14(11)19/h2-8,19H,9H2,1H3,(H,17,20).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 346.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 7798270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).