[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate

C16H13ClN2O7 — CID 7787669

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O7/c1-25-10-3-4-12(13(7-10)19(23)24)18-15(21)8-26-16(22)11-6-9(17)2-5-14(11)20/h2-7,20H,8H2,1H3,(H,18,21)
InChIKeyBHWUZXUSSHXEHW-UHFFFAOYSA-N
MW380.74 g/mol
LogP2.76
Rot. Bonds6

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 7787669) has the molecular formula C16H13ClN2O7 and a molecular weight of 380.74 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID7787669
Molecular FormulaC16H13ClN2O7
Molecular Weight380.74 g/mol
Exact Mass380.04
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O7/c1-25-10-3-4-12(13(7-10)19(23)24)18-15(21)8-26-16(22)11-6-9(17)2-5-14(11)20/h2-7,20H,8H2,1H3,(H,18,21)
InChIKeyBHWUZXUSSHXEHW-UHFFFAOYSA-N
XLogP2.76
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.74
LogP ≤ 52.76
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-hydroxybenzoate
CID 7798270
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 33278416
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23793743
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
2-(2-bromo-4-chlorophenoxy)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19202489
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3351194

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 7787669) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate is COc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is BHWUZXUSSHXEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O7/c1-25-10-3-4-12(13(7-10)19(23)24)18-15(21)8-26-16(22)11-6-9(17)2-5-14(11)20/h2-7,20H,8H2,1H3,(H,18,21).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 380.74 g/mol, XLogP of 2.76, 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] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 7787669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).