[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

C19H13ClN2O6 — CID 3969674

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2cc1O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H13ClN2O6/c20-13-5-6-16(22(26)27)15(9-13)21-18(24)10-28-19(25)14-7-11-3-1-2-4-12(11)8-17(14)23/h1-9,23H,10H2,(H,21,24)
InChIKeyKFNBWIDPYOFAIP-UHFFFAOYSA-N
MW400.77 g/mol
LogP3.90
Rot. Bonds5

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 3969674) has the molecular formula C19H13ClN2O6 and a molecular weight of 400.77 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID3969674
Molecular FormulaC19H13ClN2O6
Molecular Weight400.77 g/mol
Exact Mass400.05
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2cc1O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H13ClN2O6/c20-13-5-6-16(22(26)27)15(9-13)21-18(24)10-28-19(25)14-7-11-3-1-2-4-12(11)8-17(14)23/h1-9,23H,10H2,(H,21,24)
InChIKeyKFNBWIDPYOFAIP-UHFFFAOYSA-N
XLogP3.90
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 53.90
H-Bond Donors ≤ 52
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-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891384
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812305
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787669
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510846
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891494

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 3969674) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is O=C(COC(=O)c1cc2ccccc2cc1O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is KFNBWIDPYOFAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O6/c20-13-5-6-16(22(26)27)15(9-13)21-18(24)10-28-19(25)14-7-11-3-1-2-4-12(11)8-17(14)23/h1-9,23H,10H2,(H,21,24).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 400.77 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 3969674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).