(3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol

C13H15Cl2NO3 — CID 59713390

IUPAC(3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol
SMILESO=[N+]([O-])C1(C(O)c2cc(Cl)cc(Cl)c2)CCCCC1
InChIInChI=1S/C13H15Cl2NO3/c14-10-6-9(7-11(15)8-10)12(17)13(16(18)19)4-2-1-3-5-13/h6-8,12,17H,1-5H2
InChIKeyAKXJOBLEDQVUCV-UHFFFAOYSA-N
MW304.17 g/mol
LogP4.01
Rot. Bonds3

About (3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol

(3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol (PubChem CID 59713390) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol.

Molecular Properties

Compound Name(3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol
PubChem CID59713390
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name(3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol
SMILESO=[N+]([O-])C1(C(O)c2cc(Cl)cc(Cl)c2)CCCCC1
InChIInChI=1S/C13H15Cl2NO3/c14-10-6-9(7-11(15)8-10)12(17)13(16(18)19)4-2-1-3-5-13/h6-8,12,17H,1-5H2
InChIKeyAKXJOBLEDQVUCV-UHFFFAOYSA-N
XLogP4.01
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol?
The IUPAC name of (3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol (CID 59713390) is (3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol.
What is the SMILES notation for (3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol?
The canonical SMILES for (3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol is O=[N+]([O-])C1(C(O)c2cc(Cl)cc(Cl)c2)CCCCC1.
What is the InChIKey of (3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol?
The InChIKey is AKXJOBLEDQVUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c14-10-6-9(7-11(15)8-10)12(17)13(16(18)19)4-2-1-3-5-13/h6-8,12,17H,1-5H2.
What are the key properties of (3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol?
(3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol has a molecular weight of 304.17 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)-(1-nitrocyclohexyl)methanol is sourced from PubChem (CID 59713390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).