[2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate

C14H9ClFNO5 — CID 165354265

IUPAC[2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1CO)c1c(F)cccc1Cl
InChIInChI=1S/C14H9ClFNO5/c15-10-2-1-3-11(16)13(10)14(19)22-12-5-4-9(17(20)21)6-8(12)7-18/h1-6,18H,7H2
InChIKeyPICDKJOGRKGFLI-UHFFFAOYSA-N
MW325.68 g/mol
LogP3.10
Rot. Bonds4

About [2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate

[2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate (PubChem CID 165354265) has the molecular formula C14H9ClFNO5 and a molecular weight of 325.68 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate
PubChem CID165354265
Molecular FormulaC14H9ClFNO5
Molecular Weight325.68 g/mol
Exact Mass325.02
IUPAC Name[2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1CO)c1c(F)cccc1Cl
InChIInChI=1S/C14H9ClFNO5/c15-10-2-1-3-11(16)13(10)14(19)22-12-5-4-9(17(20)21)6-8(12)7-18/h1-6,18H,7H2
InChIKeyPICDKJOGRKGFLI-UHFFFAOYSA-N
XLogP3.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.68
LogP ≤ 53.10
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluorophenoxy)-5-nitrophenyl]methanol
CID 28964127
[2-(4-chloro-3-fluorophenoxy)-5-nitrophenyl]methanol
CID 82716426
[2-[(2,3-dichlorophenyl)methoxy]-5-nitrophenyl]methanol
CID 107306792
2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61037465
[2-(2-chloro-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 61030555
(2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8764407
(1-formylnaphthalen-2-yl) 2-chloro-6-fluorobenzoate
CID 39199802
[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate
CID 168628301
(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
CID 8881570
[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472956
[2-(3,5-dichlorophenoxy)-5-nitrophenyl]methanol
CID 43622036
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate (CID 165354265) is [2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate is O=C(Oc1ccc([N+](=O)[O-])cc1CO)c1c(F)cccc1Cl.
What is the InChIKey of [2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate?
The InChIKey is PICDKJOGRKGFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO5/c15-10-2-1-3-11(16)13(10)14(19)22-12-5-4-9(17(20)21)6-8(12)7-18/h1-6,18H,7H2.
What are the key properties of [2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate?
[2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate has a molecular weight of 325.68 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 165354265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).