[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate

C20H13N3O5 — CID 7698532

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H13N3O5/c21-11-16-10-17(23(26)27)7-8-18(16)22-19(24)12-28-20(25)15-6-5-13-3-1-2-4-14(13)9-15/h1-10H,12H2,(H,22,24)
InChIKeyKQNCHGUQODEHEP-UHFFFAOYSA-N
MW375.34 g/mol
LogP3.42
Rot. Bonds5

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate (PubChem CID 7698532) has the molecular formula C20H13N3O5 and a molecular weight of 375.34 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
PubChem CID7698532
Molecular FormulaC20H13N3O5
Molecular Weight375.34 g/mol
Exact Mass375.09
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H13N3O5/c21-11-16-10-17(23(26)27)7-8-18(16)22-19(24)12-28-20(25)15-6-5-13-3-1-2-4-14(13)9-15/h1-10H,12H2,(H,22,24)
InChIKeyKQNCHGUQODEHEP-UHFFFAOYSA-N
XLogP3.42
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
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

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716713
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172030
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 4618740
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228741
[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] 2-fluoro-4-methoxybenzoate
CID 7490761

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate (CID 7698532) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate?
The InChIKey is KQNCHGUQODEHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O5/c21-11-16-10-17(23(26)27)7-8-18(16)22-19(24)12-28-20(25)15-6-5-13-3-1-2-4-14(13)9-15/h1-10H,12H2,(H,22,24).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate has a molecular weight of 375.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate is sourced from PubChem (CID 7698532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).