2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile

C14H13N3O3 — CID 171475671

IUPAC2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)C(O)CCCC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O3/c15-8-14(9-16)12(2-1-3-13(14)18)10-4-6-11(7-5-10)17(19)20/h4-7,12-13,18H,1-3H2
InChIKeyNJFQYIVEYILXDP-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.26
Rot. Bonds2

About 2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile

2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile (PubChem CID 171475671) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile.

Molecular Properties

Compound Name2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile
PubChem CID171475671
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)C(O)CCCC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O3/c15-8-14(9-16)12(2-1-3-13(14)18)10-4-6-11(7-5-10)17(19)20/h4-7,12-13,18H,1-3H2
InChIKeyNJFQYIVEYILXDP-UHFFFAOYSA-N
XLogP2.26
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
3-(4-nitrophenyl)spiro[3.3]heptane
CID 175862298
2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 81416095
cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
CID 11449929
2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile
CID 15317678
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398435
7-(4-nitrophenyl)spiro[3.5]nonan-2-one
CID 176741936
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile?
The IUPAC name of 2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile (CID 171475671) is 2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile.
What is the SMILES notation for 2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile?
The canonical SMILES for 2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile is N#CC1(C#N)C(O)CCCC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile?
The InChIKey is NJFQYIVEYILXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c15-8-14(9-16)12(2-1-3-13(14)18)10-4-6-11(7-5-10)17(19)20/h4-7,12-13,18H,1-3H2.
What are the key properties of 2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile?
2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile has a molecular weight of 271.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile is sourced from PubChem (CID 171475671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).