1-chloro-3-(3-chloropropoxy)propane;nitric acid

C6H13Cl2NO4 — CID 172696075

IUPAC1-chloro-3-(3-chloropropoxy)propane;nitric acid
SMILESClCCCOCCCCl.O=[N+]([O-])O
InChIInChI=1S/C6H12Cl2O.HNO3/c7-3-1-5-9-6-2-4-8;2-1(3)4/h1-6H2;(H,2,3,4)
InChIKeyCIKPPNADEIZQMA-UHFFFAOYSA-N
MW234.08 g/mol
LogP1.91
Rot. Bonds6

About 1-chloro-3-(3-chloropropoxy)propane;nitric acid

1-chloro-3-(3-chloropropoxy)propane;nitric acid (PubChem CID 172696075) has the molecular formula C6H13Cl2NO4 and a molecular weight of 234.08 g/mol. Its IUPAC name is 1-chloro-3-(3-chloropropoxy)propane;nitric acid.

Molecular Properties

Compound Name1-chloro-3-(3-chloropropoxy)propane;nitric acid
PubChem CID172696075
Molecular FormulaC6H13Cl2NO4
Molecular Weight234.08 g/mol
Exact Mass233.02
IUPAC Name1-chloro-3-(3-chloropropoxy)propane;nitric acid
SMILESClCCCOCCCCl.O=[N+]([O-])O
InChIInChI=1S/C6H12Cl2O.HNO3/c7-3-1-5-9-6-2-4-8;2-1(3)4/h1-6H2;(H,2,3,4)
InChIKeyCIKPPNADEIZQMA-UHFFFAOYSA-N
XLogP1.91
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

3-(3-chloropropoxy)propanoic acid
CID 139466020
4-(3-chloropropoxy)but-1-yne
CID 55303034
2-(3-chloropropoxy)acetic acid
CID 19745372
nitric acid;ruthenium;dinitrate
CID 173436166
1-chloro-3-[2-(3-iodopropoxy)ethoxy]propane
CID 137354399
2-[4-(4-chlorobutoxy)butoxy]acetyl chloride
CID 139466008
beryllium;hydride;nitric acid;trihydrate
CID 173051038
1-chloro-3-hydroperoxypropane
CID 88813994
chloromethoxy nitrate
CID 55302221
1-chloro-6-[2-(2-chloroethoxy)ethoxy]hexane
CID 176729124
cobalt;bis(nitric acid)
CID 59294240
cobalt;nitric acid
CID 57375443

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-chloropropoxy)propane;nitric acid?
The IUPAC name of 1-chloro-3-(3-chloropropoxy)propane;nitric acid (CID 172696075) is 1-chloro-3-(3-chloropropoxy)propane;nitric acid.
What is the SMILES notation for 1-chloro-3-(3-chloropropoxy)propane;nitric acid?
The canonical SMILES for 1-chloro-3-(3-chloropropoxy)propane;nitric acid is ClCCCOCCCCl.O=[N+]([O-])O.
What is the InChIKey of 1-chloro-3-(3-chloropropoxy)propane;nitric acid?
The InChIKey is CIKPPNADEIZQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2O.HNO3/c7-3-1-5-9-6-2-4-8;2-1(3)4/h1-6H2;(H,2,3,4).
What are the key properties of 1-chloro-3-(3-chloropropoxy)propane;nitric acid?
1-chloro-3-(3-chloropropoxy)propane;nitric acid has a molecular weight of 234.08 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-chloropropoxy)propane;nitric acid is sourced from PubChem (CID 172696075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).