1-chloropropyl nitrate

C3H6ClNO3 — CID 18927537

IUPAC1-chloropropyl nitrate
SMILESCCC(Cl)O[N+](=O)[O-]
InChIInChI=1S/C3H6ClNO3/c1-2-3(4)8-5(6)7/h3H,2H2,1H3
InChIKeyNUKYEBYOLQJHAQ-UHFFFAOYSA-N
MW139.54 g/mol
LogP1.17
Rot. Bonds3

About 1-chloropropyl nitrate

1-chloropropyl nitrate (PubChem CID 18927537) has the molecular formula C3H6ClNO3 and a molecular weight of 139.54 g/mol. Its IUPAC name is 1-chloropropyl nitrate.

Molecular Properties

Compound Name1-chloropropyl nitrate
PubChem CID18927537
Molecular FormulaC3H6ClNO3
Molecular Weight139.54 g/mol
Exact Mass139.00
IUPAC Name1-chloropropyl nitrate
SMILESCCC(Cl)O[N+](=O)[O-]
InChIInChI=1S/C3H6ClNO3/c1-2-3(4)8-5(6)7/h3H,2H2,1H3
InChIKeyNUKYEBYOLQJHAQ-UHFFFAOYSA-N
XLogP1.17
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.54
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-nitrobutan-2-yl nitrate
CID 18714867
methane;2-nitrooxybutanoic acid
CID 173056358
5-methylheptan-2-yl nitrate
CID 139910400
1-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]propyl nitrate
CID 155645164
1-chloro-1-(1-chloropropoxy)propane
CID 20501667
1-bromobutyl nitrate
CID 87298697
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
(2R)-3-nitropentan-2-ol
CID 57147135
2-methylbutane;nitric acid
CID 158412732
[(3S)-7-hydroxyheptan-3-yl] nitrate
CID 59370631
methane;pentan-3-yl nitrate;propyl nitrate
CID 158381484
(E)-3-nitro-6-nitrooxyoct-4-enoic acid
CID 158386953

Frequently Asked Questions

What is the IUPAC name of 1-chloropropyl nitrate?
The IUPAC name of 1-chloropropyl nitrate (CID 18927537) is 1-chloropropyl nitrate.
What is the SMILES notation for 1-chloropropyl nitrate?
The canonical SMILES for 1-chloropropyl nitrate is CCC(Cl)O[N+](=O)[O-].
What is the InChIKey of 1-chloropropyl nitrate?
The InChIKey is NUKYEBYOLQJHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6ClNO3/c1-2-3(4)8-5(6)7/h3H,2H2,1H3.
What are the key properties of 1-chloropropyl nitrate?
1-chloropropyl nitrate has a molecular weight of 139.54 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl nitrate is sourced from PubChem (CID 18927537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).