1-chloro-3-nitro-2-nitrosopropane

C3H5ClN2O3 — CID 55303793

IUPAC1-chloro-3-nitro-2-nitrosopropane
SMILESO=NC(CCl)C[N+](=O)[O-]
InChIInChI=1S/C3H5ClN2O3/c4-1-3(5-7)2-6(8)9/h3H,1-2H2
InChIKeyOEKRKOFETLHTQF-UHFFFAOYSA-N
MW152.54 g/mol
LogP0.64
Rot. Bonds4

About 1-chloro-3-nitro-2-nitrosopropane

1-chloro-3-nitro-2-nitrosopropane (PubChem CID 55303793) has the molecular formula C3H5ClN2O3 and a molecular weight of 152.54 g/mol. Its IUPAC name is 1-chloro-3-nitro-2-nitrosopropane.

Molecular Properties

Compound Name1-chloro-3-nitro-2-nitrosopropane
PubChem CID55303793
Molecular FormulaC3H5ClN2O3
Molecular Weight152.54 g/mol
Exact Mass152.00
IUPAC Name1-chloro-3-nitro-2-nitrosopropane
SMILESO=NC(CCl)C[N+](=O)[O-]
InChIInChI=1S/C3H5ClN2O3/c4-1-3(5-7)2-6(8)9/h3H,1-2H2
InChIKeyOEKRKOFETLHTQF-UHFFFAOYSA-N
XLogP0.64
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.54
LogP ≤ 50.64
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'}

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Related Compounds

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CID 174912921
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CID 162022733
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CID 163739993
beryllium dinitrate
CID 26126

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-nitro-2-nitrosopropane?
The IUPAC name of 1-chloro-3-nitro-2-nitrosopropane (CID 55303793) is 1-chloro-3-nitro-2-nitrosopropane.
What is the SMILES notation for 1-chloro-3-nitro-2-nitrosopropane?
The canonical SMILES for 1-chloro-3-nitro-2-nitrosopropane is O=NC(CCl)C[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-nitro-2-nitrosopropane?
The InChIKey is OEKRKOFETLHTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClN2O3/c4-1-3(5-7)2-6(8)9/h3H,1-2H2.
What are the key properties of 1-chloro-3-nitro-2-nitrosopropane?
1-chloro-3-nitro-2-nitrosopropane has a molecular weight of 152.54 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-nitro-2-nitrosopropane is sourced from PubChem (CID 55303793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).