1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone

C15H18ClNO6 — CID 129097805

IUPAC1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1OCC1COC(C)(C)O1
InChIInChI=1S/C15H18ClNO6/c1-8-12(16)5-11(9(2)18)14(13(8)17(19)20)21-6-10-7-22-15(3,4)23-10/h5,10H,6-7H2,1-4H3
InChIKeyVGVQGVWFCNBXHM-UHFFFAOYSA-N
MW343.76 g/mol
LogP3.29
Rot. Bonds5

About 1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone

1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone (PubChem CID 129097805) has the molecular formula C15H18ClNO6 and a molecular weight of 343.76 g/mol. Its IUPAC name is 1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone
PubChem CID129097805
Molecular FormulaC15H18ClNO6
Molecular Weight343.76 g/mol
Exact Mass343.08
IUPAC Name1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1OCC1COC(C)(C)O1
InChIInChI=1S/C15H18ClNO6/c1-8-12(16)5-11(9(2)18)14(13(8)17(19)20)21-6-10-7-22-15(3,4)23-10/h5,10H,6-7H2,1-4H3
InChIKeyVGVQGVWFCNBXHM-UHFFFAOYSA-N
XLogP3.29
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 69450231
1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone
CID 129097435
tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate
CID 129125128
3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 86646461
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
2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline
CID 104917974
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-N'-hydroxy-5-methylbenzenecarboximidamide
CID 87420633
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile
CID 67491300
(1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol
CID 122455232
4,6-dichloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidine;ethane
CID 156832181
5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylbenzamide
CID 103842932
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14748232

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone (CID 129097805) is 1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone is CC(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1OCC1COC(C)(C)O1.
What is the InChIKey of 1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone?
The InChIKey is VGVQGVWFCNBXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO6/c1-8-12(16)5-11(9(2)18)14(13(8)17(19)20)21-6-10-7-22-15(3,4)23-10/h5,10H,6-7H2,1-4H3.
What are the key properties of 1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone?
1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone has a molecular weight of 343.76 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone is sourced from PubChem (CID 129097805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).