(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate

C14H10ClNO5 — CID 3482319

IUPAC(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
SMILESO=C(OCc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H10ClNO5/c15-10-3-1-9(2-4-10)8-21-14(18)12-7-11(16(19)20)5-6-13(12)17/h1-7,17H,8H2
InChIKeyIHZHOLQVACFOIQ-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.31
Rot. Bonds4

About (4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate

(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate (PubChem CID 3482319) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
PubChem CID3482319
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
SMILESO=C(OCc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H10ClNO5/c15-10-3-1-9(2-4-10)8-21-14(18)12-7-11(16(19)20)5-6-13(12)17/h1-7,17H,8H2
InChIKeyIHZHOLQVACFOIQ-UHFFFAOYSA-N
XLogP3.31
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.31
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-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate
CID 17369865
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
(4-bromophenyl)methyl 5-chloro-2-hydroxybenzoate
CID 883580
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 926002
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126061280
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
4-phenylbutyl 2-hydroxy-5-nitrobenzoate
CID 11723207
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
oxobismuthanyl 2-hydroxy-5-nitrobenzoate
CID 16688295

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate?
The IUPAC name of (4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate (CID 3482319) is (4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate?
The canonical SMILES for (4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate is O=C(OCc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate?
The InChIKey is IHZHOLQVACFOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c15-10-3-1-9(2-4-10)8-21-14(18)12-7-11(16(19)20)5-6-13(12)17/h1-7,17H,8H2.
What are the key properties of (4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate?
(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate has a molecular weight of 307.69 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate is sourced from PubChem (CID 3482319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).