5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole

C14H10ClNO5 — CID 7509245

IUPAC5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(OCc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C14H10ClNO5/c15-11-6-10(16(17)18)2-4-12(11)19-7-9-1-3-13-14(5-9)21-8-20-13/h1-6H,7-8H2
InChIKeyPNYAQHLGLYFVDN-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.56
Rot. Bonds4

About 5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole

5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole (PubChem CID 7509245) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole
PubChem CID7509245
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(OCc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C14H10ClNO5/c15-11-6-10(16(17)18)2-4-12(11)19-7-9-1-3-13-14(5-9)21-8-20-13/h1-6H,7-8H2
InChIKeyPNYAQHLGLYFVDN-UHFFFAOYSA-N
XLogP3.56
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.56
H-Bond Donors ≤ 50
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

6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 60588817
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole
CID 52618950
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 19461798
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile
CID 62493397
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine
CID 17157847
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
CID 18159591
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
CID 63534879
2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline
CID 62194475
(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine
CID 16545564
3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639492

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole?
The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole (CID 7509245) is 5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole is O=[N+]([O-])c1ccc(OCc2ccc3c(c2)OCO3)c(Cl)c1.
What is the InChIKey of 5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole?
The InChIKey is PNYAQHLGLYFVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c15-11-6-10(16(17)18)2-4-12(11)19-7-9-1-3-13-14(5-9)21-8-20-13/h1-6H,7-8H2.
What are the key properties of 5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole?
5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole has a molecular weight of 307.69 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole is sourced from PubChem (CID 7509245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).