(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate

C18H13NO5 — CID 958589

IUPAC(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1O
InChIInChI=1S/C18H13NO5/c20-17-15-4-2-1-3-13(15)7-10-16(17)18(21)24-11-12-5-8-14(9-6-12)19(22)23/h1-10,20H,11H2
InChIKeyIBYMMZRSUPQKJQ-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.81
Rot. Bonds4

About (4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate

(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate (PubChem CID 958589) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
PubChem CID958589
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1O
InChIInChI=1S/C18H13NO5/c20-17-15-4-2-1-3-13(15)7-10-16(17)18(21)24-11-12-5-8-14(9-6-12)19(22)23/h1-10,20H,11H2
InChIKeyIBYMMZRSUPQKJQ-UHFFFAOYSA-N
XLogP3.81
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-hydroxyphenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 163643445
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-fluorophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 957131
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
1-hydroxy-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 3352872
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
CID 122605255
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7890850
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate (CID 958589) is (4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1O.
What is the InChIKey of (4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is IBYMMZRSUPQKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c20-17-15-4-2-1-3-13(15)7-10-16(17)18(21)24-11-12-5-8-14(9-6-12)19(22)23/h1-10,20H,11H2.
What are the key properties of (4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate?
(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 323.30 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 958589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).