(1-chloro-3-nitrooxypropan-2-yl) nitrate

C3H5ClN2O6 — CID 17468

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IUPAC(1-chloro-3-nitrooxypropan-2-yl) nitrate
SMILESO=[N+]([O-])OCC(CCl)O[N+](=O)[O-]
InChIInChI=1S/C3H5ClN2O6/c4-1-3(12-6(9)10)2-11-5(7)8/h3H,1-2H2
InChIKeySUAJWTBTMNHVBZ-UHFFFAOYSA-N
MW200.53 g/mol
LogP0.01
Rot. Bonds6

About (1-chloro-3-nitrooxypropan-2-yl) nitrate

(1-chloro-3-nitrooxypropan-2-yl) nitrate (PubChem CID 17468) has the molecular formula C3H5ClN2O6 and a molecular weight of 200.53 g/mol. Its IUPAC name is (1-chloro-3-nitrooxypropan-2-yl) nitrate.

Molecular Properties

Compound Name(1-chloro-3-nitrooxypropan-2-yl) nitrate
PubChem CID17468
Molecular FormulaC3H5ClN2O6
Molecular Weight200.53 g/mol
Exact Mass199.98
IUPAC Name(1-chloro-3-nitrooxypropan-2-yl) nitrate
SMILESO=[N+]([O-])OCC(CCl)O[N+](=O)[O-]
InChIInChI=1S/C3H5ClN2O6/c4-1-3(12-6(9)10)2-11-5(7)8/h3H,1-2H2
InChIKeySUAJWTBTMNHVBZ-UHFFFAOYSA-N
XLogP0.01
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.53
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,3-Dichloro-2-nitryloxy-propane
CID 91999524
(1-Chloro-1,3-dinitrooxypropan-2-yl) nitrate
CID 152097470
1-Chloropropan-2-yl nitrate
CID 13807493
1,2-Propanediol, 3-chloro-, 1,2-dinitrate, (R)-
CID 40479643
1,2-Propanediol, 3-chloro-, 1,2-dinitrate, (S)-
CID 42104788
1-Chloropropan-2-yl nitrite
CID 55302427
1,3-Dichloropropan-2-yl nitrite
CID 55302987
GlyTouCan:G69935NC
CID 101686463

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-nitrooxypropan-2-yl) nitrate?
The IUPAC name of (1-chloro-3-nitrooxypropan-2-yl) nitrate (CID 17468) is (1-chloro-3-nitrooxypropan-2-yl) nitrate.
What is the SMILES notation for (1-chloro-3-nitrooxypropan-2-yl) nitrate?
The canonical SMILES for (1-chloro-3-nitrooxypropan-2-yl) nitrate is O=[N+]([O-])OCC(CCl)O[N+](=O)[O-].
What is the InChIKey of (1-chloro-3-nitrooxypropan-2-yl) nitrate?
The InChIKey is SUAJWTBTMNHVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClN2O6/c4-1-3(12-6(9)10)2-11-5(7)8/h3H,1-2H2.
What are the key properties of (1-chloro-3-nitrooxypropan-2-yl) nitrate?
(1-chloro-3-nitrooxypropan-2-yl) nitrate has a molecular weight of 200.53 g/mol, XLogP of 0.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-nitrooxypropan-2-yl) nitrate is sourced from PubChem (CID 17468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).