3-chloro-1,1-dinitropropane-1,2-diol

C3H5ClN2O6 — CID 71411031

IUPAC3-chloro-1,1-dinitropropane-1,2-diol
SMILESO=[N+]([O-])C(O)(C(O)CCl)[N+](=O)[O-]
InChIInChI=1S/C3H5ClN2O6/c4-1-2(7)3(8,5(9)10)6(11)12/h2,7-8H,1H2
InChIKeyUQUYMFXCGAZHKC-UHFFFAOYSA-N
MW200.53 g/mol
LogP-1.21
Rot. Bonds4

About 3-chloro-1,1-dinitropropane-1,2-diol

3-chloro-1,1-dinitropropane-1,2-diol (PubChem CID 71411031) has the molecular formula C3H5ClN2O6 and a molecular weight of 200.53 g/mol. Its IUPAC name is 3-chloro-1,1-dinitropropane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1,1-dinitropropane-1,2-diol
PubChem CID71411031
Molecular FormulaC3H5ClN2O6
Molecular Weight200.53 g/mol
Exact Mass199.98
IUPAC Name3-chloro-1,1-dinitropropane-1,2-diol
SMILESO=[N+]([O-])C(O)(C(O)CCl)[N+](=O)[O-]
InChIInChI=1S/C3H5ClN2O6/c4-1-2(7)3(8,5(9)10)6(11)12/h2,7-8H,1H2
InChIKeyUQUYMFXCGAZHKC-UHFFFAOYSA-N
XLogP-1.21
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.53
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-nitropropane-1,1,2-triol
CID 174858439
2-fluoro-1,2,2-trinitroethanol
CID 87384308
2,5,6-trimethyl-2,6-dinitroheptan-3-ol
CID 58308991
(3-chloro-2-hydroxypropyl) nitrate
CID 10931674
1,2-dinitropropane-1,2,3-triol
CID 22563653
4-methyl-4-nitropentan-2-ol
CID 12028005
1-fluoro-1-nitroethanol
CID 19069852
2-methoxy-1,2,2-trinitroethanol
CID 175791015
2-bromo-2-nitropentan-3-ol
CID 87280074
2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178
3-chloro-1,1,1-trifluoropropan-2-ol;hydrate
CID 172788592
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1-dinitropropane-1,2-diol?
The IUPAC name of 3-chloro-1,1-dinitropropane-1,2-diol (CID 71411031) is 3-chloro-1,1-dinitropropane-1,2-diol.
What is the SMILES notation for 3-chloro-1,1-dinitropropane-1,2-diol?
The canonical SMILES for 3-chloro-1,1-dinitropropane-1,2-diol is O=[N+]([O-])C(O)(C(O)CCl)[N+](=O)[O-].
What is the InChIKey of 3-chloro-1,1-dinitropropane-1,2-diol?
The InChIKey is UQUYMFXCGAZHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClN2O6/c4-1-2(7)3(8,5(9)10)6(11)12/h2,7-8H,1H2.
What are the key properties of 3-chloro-1,1-dinitropropane-1,2-diol?
3-chloro-1,1-dinitropropane-1,2-diol has a molecular weight of 200.53 g/mol, XLogP of -1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1-dinitropropane-1,2-diol is sourced from PubChem (CID 71411031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).