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

C16H11N3O6 — CID 3973412

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(O)cc1
InChIInChI=1S/C16H11N3O6/c17-8-11-7-12(19(23)24)3-6-14(11)18-15(21)9-25-16(22)10-1-4-13(20)5-2-10/h1-7,20H,9H2,(H,18,21)
InChIKeyWJKFLNBDKRCGGB-UHFFFAOYSA-N
MW341.28 g/mol
LogP1.97
Rot. Bonds5

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

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 3973412) has the molecular formula C16H11N3O6 and a molecular weight of 341.28 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
PubChem CID3973412
Molecular FormulaC16H11N3O6
Molecular Weight341.28 g/mol
Exact Mass341.06
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(O)cc1
InChIInChI=1S/C16H11N3O6/c17-8-11-7-12(19(23)24)3-6-14(11)18-15(21)9-25-16(22)10-1-4-13(20)5-2-10/h1-7,20H,9H2,(H,18,21)
InChIKeyWJKFLNBDKRCGGB-UHFFFAOYSA-N
XLogP1.97
TPSA142.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 51.97
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-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172030
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716713
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3277103
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228741
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4186820
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate (CID 3973412) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(O)cc1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is WJKFLNBDKRCGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6/c17-8-11-7-12(19(23)24)3-6-14(11)18-15(21)9-25-16(22)10-1-4-13(20)5-2-10/h1-7,20H,9H2,(H,18,21).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 341.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 3973412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).