acetic acid;2-nitrohexan-3-ol

C8H17NO5 — CID 57348377

IUPACacetic acid;2-nitrohexan-3-ol
SMILESCC(=O)O.CCCC(O)C(C)[N+](=O)[O-]
InChIInChI=1S/C6H13NO3.C2H4O2/c1-3-4-6(8)5(2)7(9)10;1-2(3)4/h5-6,8H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyCVINHTXXBXFPME-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.90
Rot. Bonds4

About acetic acid;2-nitrohexan-3-ol

acetic acid;2-nitrohexan-3-ol (PubChem CID 57348377) has the molecular formula C8H17NO5 and a molecular weight of 207.23 g/mol. Its IUPAC name is acetic acid;2-nitrohexan-3-ol.

Molecular Properties

Compound Nameacetic acid;2-nitrohexan-3-ol
PubChem CID57348377
Molecular FormulaC8H17NO5
Molecular Weight207.23 g/mol
Exact Mass207.11
IUPAC Nameacetic acid;2-nitrohexan-3-ol
SMILESCC(=O)O.CCCC(O)C(C)[N+](=O)[O-]
InChIInChI=1S/C6H13NO3.C2H4O2/c1-3-4-6(8)5(2)7(9)10;1-2(3)4/h5-6,8H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyCVINHTXXBXFPME-UHFFFAOYSA-N
XLogP0.90
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-nitroheptan-3-ol
CID 57225952
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
5-nitrooctan-4-ol
CID 22274844
(3R,4S)-4-hydroxy-3-methylheptan-2-one
CID 13172578
2-hydroxy-3-nitrobutanoic acid
CID 55299089
2-(1-nitroethyl)hexanoic acid
CID 88804455
azanium 3-nitrohexan-2-one
CID 21488796
(1R,2R)-1-nitro-1-phenylpentan-2-ol
CID 11543020
acetic acid;deuteriomethane;2-methylpentane
CID 158669064
6-hydroxy-5-methylnonan-2-one
CID 58027509
acetic acid;butane-1,1-diol;2-propan-2-yloxypropane
CID 174636882

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-nitrohexan-3-ol?
The IUPAC name of acetic acid;2-nitrohexan-3-ol (CID 57348377) is acetic acid;2-nitrohexan-3-ol.
What is the SMILES notation for acetic acid;2-nitrohexan-3-ol?
The canonical SMILES for acetic acid;2-nitrohexan-3-ol is CC(=O)O.CCCC(O)C(C)[N+](=O)[O-].
What is the InChIKey of acetic acid;2-nitrohexan-3-ol?
The InChIKey is CVINHTXXBXFPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3.C2H4O2/c1-3-4-6(8)5(2)7(9)10;1-2(3)4/h5-6,8H,3-4H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-nitrohexan-3-ol?
acetic acid;2-nitrohexan-3-ol has a molecular weight of 207.23 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-nitrohexan-3-ol is sourced from PubChem (CID 57348377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).