4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane

C12H14ClNO5 — CID 69450231

IUPAC4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(COc2ccc(Cl)c([N+](=O)[O-])c2)O1
InChIInChI=1S/C12H14ClNO5/c1-12(2)18-7-9(19-12)6-17-8-3-4-10(13)11(5-8)14(15)16/h3-5,9H,6-7H2,1-2H3
InChIKeyXKKWBGSWWOACBD-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.78
Rot. Bonds4

About 4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane

4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 69450231) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID69450231
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(COc2ccc(Cl)c([N+](=O)[O-])c2)O1
InChIInChI=1S/C12H14ClNO5/c1-12(2)18-7-9(19-12)6-17-8-3-4-10(13)11(5-8)14(15)16/h3-5,9H,6-7H2,1-2H3
InChIKeyXKKWBGSWWOACBD-UHFFFAOYSA-N
XLogP2.78
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.78
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

(1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol
CID 122455232
2-chloro-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline
CID 122498211
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871
1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone
CID 129097805
(4S)-2,2-dimethyl-4-[[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolane
CID 70932710
5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 167621966
3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline
CID 58278984
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline
CID 58154795
3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline
CID 58552948
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291
5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyridin-2-amine
CID 121350448
1-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]ethanol
CID 54150014

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane (CID 69450231) is 4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(COc2ccc(Cl)c([N+](=O)[O-])c2)O1.
What is the InChIKey of 4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is XKKWBGSWWOACBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-12(2)18-7-9(19-12)6-17-8-3-4-10(13)11(5-8)14(15)16/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 287.70 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 69450231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).