6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine

C15H12ClNO5 — CID 60588817

IUPAC6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1ccc(OCc2ccc3c(c2)OCCO3)c(Cl)c1
InChIInChI=1S/C15H12ClNO5/c16-12-8-11(17(18)19)2-4-13(12)22-9-10-1-3-14-15(7-10)21-6-5-20-14/h1-4,7-8H,5-6,9H2
InChIKeyMBDHABNNRGSFBC-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.60
Rot. Bonds4

About 6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine

6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 60588817) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is 6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID60588817
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1ccc(OCc2ccc3c(c2)OCCO3)c(Cl)c1
InChIInChI=1S/C15H12ClNO5/c16-12-8-11(17(18)19)2-4-13(12)22-9-10-1-3-14-15(7-10)21-6-5-20-14/h1-4,7-8H,5-6,9H2
InChIKeyMBDHABNNRGSFBC-UHFFFAOYSA-N
XLogP3.60
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.60
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

5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole
CID 7509245
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 19461798
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-propan-2-ylfuran-2-carboxamide
CID 19461875
2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
CID 102974826
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
CID 63534879
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine
CID 24561546
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-nitrophenyl)furan-2-carboxamide
CID 19461760
(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7900912

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine (CID 60588817) is 6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine is O=[N+]([O-])c1ccc(OCc2ccc3c(c2)OCCO3)c(Cl)c1.
What is the InChIKey of 6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is MBDHABNNRGSFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c16-12-8-11(17(18)19)2-4-13(12)22-9-10-1-3-14-15(7-10)21-6-5-20-14/h1-4,7-8H,5-6,9H2.
What are the key properties of 6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 321.72 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 60588817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).