2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane

C7H13NO4 — CID 13425316

IUPAC2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane
SMILESCC1(C)OCC(CC[N+](=O)[O-])O1
InChIInChI=1S/C7H13NO4/c1-7(2)11-5-6(12-7)3-4-8(9)10/h6H,3-5H2,1-2H3
InChIKeyXJZDGGSLGJBVJX-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.80
Rot. Bonds3

About 2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane

2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane (PubChem CID 13425316) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane
PubChem CID13425316
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane
SMILESCC1(C)OCC(CC[N+](=O)[O-])O1
InChIInChI=1S/C7H13NO4/c1-7(2)11-5-6(12-7)3-4-8(9)10/h6H,3-5H2,1-2H3
InChIKeyXJZDGGSLGJBVJX-UHFFFAOYSA-N
XLogP0.80
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
CID 59269279
CID 59269279
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid
CID 87931343
(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine;hydrochloride
CID 21466688
(4R)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyltellanylmethyl]-2,2-dimethyl-1,3-dioxolane
CID 132519104
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]thiohydroxylamine
CID 59058282
(Z)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-methylsulfanyl-2-nitroethenamine
CID 142086890
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-2,4,4,5,5-pentamethyl-1,3-dioxolane
CID 137496015

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane (CID 13425316) is 2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane is CC1(C)OCC(CC[N+](=O)[O-])O1.
What is the InChIKey of 2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane?
The InChIKey is XJZDGGSLGJBVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-7(2)11-5-6(12-7)3-4-8(9)10/h6H,3-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane?
2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane has a molecular weight of 175.18 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane is sourced from PubChem (CID 13425316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).