4-chloro-2-nitrocyclohexan-1-ol

C6H10ClNO3 — CID 5256521

IUPAC4-chloro-2-nitrocyclohexan-1-ol
SMILESO=[N+]([O-])C1CC(Cl)CCC1O
InChIInChI=1S/C6H10ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h4-6,9H,1-3H2
InChIKeyUXRADQJDSXQKPK-UHFFFAOYSA-N
MW179.60 g/mol
LogP0.78
Rot. Bonds1

About 4-chloro-2-nitrocyclohexan-1-ol

4-chloro-2-nitrocyclohexan-1-ol (PubChem CID 5256521) has the molecular formula C6H10ClNO3 and a molecular weight of 179.60 g/mol. Its IUPAC name is 4-chloro-2-nitrocyclohexan-1-ol.

Molecular Properties

Compound Name4-chloro-2-nitrocyclohexan-1-ol
PubChem CID5256521
Molecular FormulaC6H10ClNO3
Molecular Weight179.60 g/mol
Exact Mass179.03
IUPAC Name4-chloro-2-nitrocyclohexan-1-ol
SMILESO=[N+]([O-])C1CC(Cl)CCC1O
InChIInChI=1S/C6H10ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h4-6,9H,1-3H2
InChIKeyUXRADQJDSXQKPK-UHFFFAOYSA-N
XLogP0.78
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.60
LogP ≤ 50.78
H-Bond Donors ≤ 51
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

trans-(1R,2R)-2-nitrocyclohexan-1-ol
CID 12858497
2-chloro-1,3-dinitrocyclohexane
CID 154109386
2-nitrocyclopropane-1-carbonyl chloride
CID 72795934
1,2-dinitrocyclohexane
CID 19756713
3,5-dinitrocyclohexane-1,2-diol
CID 140689822
(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 124780723
4-nitro-1,1-dioxothiolan-3-ol
CID 4128839
2,4-dinitro-3-propylcyclohexan-1-ol
CID 11687281
trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate
CID 39870404
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate
CID 11672968
trans-(1R,2R)-1-nitro-2-(trifluoromethyl)cyclopropane
CID 102484537

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitrocyclohexan-1-ol?
The IUPAC name of 4-chloro-2-nitrocyclohexan-1-ol (CID 5256521) is 4-chloro-2-nitrocyclohexan-1-ol.
What is the SMILES notation for 4-chloro-2-nitrocyclohexan-1-ol?
The canonical SMILES for 4-chloro-2-nitrocyclohexan-1-ol is O=[N+]([O-])C1CC(Cl)CCC1O.
What is the InChIKey of 4-chloro-2-nitrocyclohexan-1-ol?
The InChIKey is UXRADQJDSXQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h4-6,9H,1-3H2.
What are the key properties of 4-chloro-2-nitrocyclohexan-1-ol?
4-chloro-2-nitrocyclohexan-1-ol has a molecular weight of 179.60 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitrocyclohexan-1-ol is sourced from PubChem (CID 5256521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).