6-nitrooxyhexanoic acid;hydrochloride

C6H12ClNO5 — CID 175070596

IUPAC6-nitrooxyhexanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C6H11NO5.ClH/c8-6(9)4-2-1-3-5-12-7(10)11;/h1-5H2,(H,8,9);1H
InChIKeyOFKQUXXGLTXRMH-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.26
Rot. Bonds7

About 6-nitrooxyhexanoic acid;hydrochloride

6-nitrooxyhexanoic acid;hydrochloride (PubChem CID 175070596) has the molecular formula C6H12ClNO5 and a molecular weight of 213.62 g/mol. Its IUPAC name is 6-nitrooxyhexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-nitrooxyhexanoic acid;hydrochloride
PubChem CID175070596
Molecular FormulaC6H12ClNO5
Molecular Weight213.62 g/mol
Exact Mass213.04
IUPAC Name6-nitrooxyhexanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C6H11NO5.ClH/c8-6(9)4-2-1-3-5-12-7(10)11;/h1-5H2,(H,8,9);1H
InChIKeyOFKQUXXGLTXRMH-UHFFFAOYSA-N
XLogP1.26
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methane;11-nitrooxyundecanoic acid
CID 173491746
ethane;9-nitrooxynonanoic acid
CID 173056484
ethane;8-nitrooxyoctanoic acid
CID 173056410
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
heptanedioic acid;dihydrochloride
CID 87431923
8-hydroxyoctyl nitrate
CID 146450783
14-nitrotetradecanoic acid
CID 21425099
6-methoxyhexyl nitrate
CID 25193534
potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid
CID 157409840
4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid
CID 175320911
triacontanedioic acid
CID 5322010
tridecanedioic acid;undecanedioic acid
CID 158333715

Frequently Asked Questions

What is the IUPAC name of 6-nitrooxyhexanoic acid;hydrochloride?
The IUPAC name of 6-nitrooxyhexanoic acid;hydrochloride (CID 175070596) is 6-nitrooxyhexanoic acid;hydrochloride.
What is the SMILES notation for 6-nitrooxyhexanoic acid;hydrochloride?
The canonical SMILES for 6-nitrooxyhexanoic acid;hydrochloride is Cl.O=C(O)CCCCCO[N+](=O)[O-].
What is the InChIKey of 6-nitrooxyhexanoic acid;hydrochloride?
The InChIKey is OFKQUXXGLTXRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5.ClH/c8-6(9)4-2-1-3-5-12-7(10)11;/h1-5H2,(H,8,9);1H.
What are the key properties of 6-nitrooxyhexanoic acid;hydrochloride?
6-nitrooxyhexanoic acid;hydrochloride has a molecular weight of 213.62 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexanoic acid;hydrochloride is sourced from PubChem (CID 175070596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).