2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane

C13H14ClNO6 — CID 170873978

IUPAC2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1cc(Cl)ccc1C(C1OCCO1)C1OCCO1
InChIInChI=1S/C13H14ClNO6/c14-8-1-2-9(10(7-8)15(16)17)11(12-18-3-4-19-12)13-20-5-6-21-13/h1-2,7,11-13H,3-6H2
InChIKeyZZRZYVHBXURWTF-UHFFFAOYSA-N
MW315.71 g/mol
LogP2.08
Rot. Bonds4

About 2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane

2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane (PubChem CID 170873978) has the molecular formula C13H14ClNO6 and a molecular weight of 315.71 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane
PubChem CID170873978
Molecular FormulaC13H14ClNO6
Molecular Weight315.71 g/mol
Exact Mass315.05
IUPAC Name2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1cc(Cl)ccc1C(C1OCCO1)C1OCCO1
InChIInChI=1S/C13H14ClNO6/c14-8-1-2-9(10(7-8)15(16)17)11(12-18-3-4-19-12)13-20-5-6-21-13/h1-2,7,11-13H,3-6H2
InChIKeyZZRZYVHBXURWTF-UHFFFAOYSA-N
XLogP2.08
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.08
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-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
CID 131015148
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
4-chloro-1-cyclopropyl-2-nitrobenzene
CID 130133348
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine
CID 63198061
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
4-chloro-2-nitroaniline
CID 6979
CID 58697900
CID 58697900
4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899617
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane?
The IUPAC name of 2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane (CID 170873978) is 2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane?
The canonical SMILES for 2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane is O=[N+]([O-])c1cc(Cl)ccc1C(C1OCCO1)C1OCCO1.
What is the InChIKey of 2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane?
The InChIKey is ZZRZYVHBXURWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO6/c14-8-1-2-9(10(7-8)15(16)17)11(12-18-3-4-19-12)13-20-5-6-21-13/h1-2,7,11-13H,3-6H2.
What are the key properties of 2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane?
2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane has a molecular weight of 315.71 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane is sourced from PubChem (CID 170873978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).