chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane

C11H13Cl2NO4 — CID 143933657

IUPACchloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane
SMILESCCl.O=[N+]([O-])c1ccc(C2(CCl)OCCO2)cc1
InChIInChI=1S/C10H10ClNO4.CH3Cl/c11-7-10(15-5-6-16-10)8-1-3-9(4-2-8)12(13)14;1-2/h1-4H,5-7H2;1H3
InChIKeyISQLBJDPYPOQAD-UHFFFAOYSA-N
MW294.13 g/mol
LogP2.89
Rot. Bonds3

About chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane

chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane (PubChem CID 143933657) has the molecular formula C11H13Cl2NO4 and a molecular weight of 294.13 g/mol. Its IUPAC name is chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane.

Molecular Properties

Compound Namechloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane
PubChem CID143933657
Molecular FormulaC11H13Cl2NO4
Molecular Weight294.13 g/mol
Exact Mass293.02
IUPAC Namechloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane
SMILESCCl.O=[N+]([O-])c1ccc(C2(CCl)OCCO2)cc1
InChIInChI=1S/C10H10ClNO4.CH3Cl/c11-7-10(15-5-6-16-10)8-1-3-9(4-2-8)12(13)14;1-2/h1-4H,5-7H2;1H3
InChIKeyISQLBJDPYPOQAD-UHFFFAOYSA-N
XLogP2.89
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-2-(chloromethyl)-1,3-dioxolane
CID 82124190
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
2-[(E)-3-(4-nitrophenyl)prop-2-enyl]-2-phenyl-1,3-dioxolane
CID 19745114
1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene
CID 804648
2-methyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 10398625
2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane
CID 12982692
[(2R)-2-(4-nitrophenyl)aziridin-2-yl]methanol
CID 142235254
[4-(4-nitrophenyl)oxan-4-yl]methanamine
CID 16641709
1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium
CID 22355119
(3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine
CID 775058
3-fluoro-3-(4-nitrophenyl)oxolane
CID 164678965
(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid
CID 87672796

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane?
The IUPAC name of chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane (CID 143933657) is chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane.
What is the SMILES notation for chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane?
The canonical SMILES for chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane is CCl.O=[N+]([O-])c1ccc(C2(CCl)OCCO2)cc1.
What is the InChIKey of chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane?
The InChIKey is ISQLBJDPYPOQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4.CH3Cl/c11-7-10(15-5-6-16-10)8-1-3-9(4-2-8)12(13)14;1-2/h1-4H,5-7H2;1H3.
What are the key properties of chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane?
chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane has a molecular weight of 294.13 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane is sourced from PubChem (CID 143933657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).