1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene

C18H17NO2 — CID 102350964

IUPAC1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene
SMILESO=[N+]([O-])C1CCCC[C@@H]1C#Cc1cccc2ccccc12
InChIInChI=1S/C18H17NO2/c20-19(21)18-11-4-2-7-16(18)13-12-15-9-5-8-14-6-1-3-10-17(14)15/h1,3,5-6,8-10,16,18H,2,4,7,11H2/t16-,18?/m1/s1
InChIKeyMCABURIXGCESFF-PYUWXLGESA-N
MW279.34 g/mol
LogP4.03
Rot. Bonds1

About 1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene

1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene (PubChem CID 102350964) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene
PubChem CID102350964
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene
SMILESO=[N+]([O-])C1CCCC[C@@H]1C#Cc1cccc2ccccc12
InChIInChI=1S/C18H17NO2/c20-19(21)18-11-4-2-7-16(18)13-12-15-9-5-8-14-6-1-3-10-17(14)15/h1,3,5-6,8-10,16,18H,2,4,7,11H2/t16-,18?/m1/s1
InChIKeyMCABURIXGCESFF-PYUWXLGESA-N
XLogP4.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-naphthalen-1-ylethynyl)oxolane
CID 102141439
1-(2-cyclopenta-2,4-dien-1-ylethynyl)naphthalene
CID 15498615
5,11,13,15-tetrakis(2-naphthalen-1-ylethynyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
CID 122373167
2-[(1S,2S)-2-nitrocyclohexyl]naphthalene
CID 101089937
2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
CID 177465758
(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one
CID 712476
1,2-dinitrocyclohexane
CID 19756713
trans-(1R,2R)-2-nitrocyclohexan-1-ol
CID 12858497
(1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one
CID 102421783
1-[2-(2-naphthalen-1-ylethynylsulfanyl)ethynyl]naphthalene
CID 138857608
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
3-naphthalen-1-ylprop-2-ynenitrile
CID 116791050

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene?
The IUPAC name of 1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene (CID 102350964) is 1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene.
What is the SMILES notation for 1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene?
The canonical SMILES for 1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene is O=[N+]([O-])C1CCCC[C@@H]1C#Cc1cccc2ccccc12.
What is the InChIKey of 1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene?
The InChIKey is MCABURIXGCESFF-PYUWXLGESA-N. The full InChI is InChI=1S/C18H17NO2/c20-19(21)18-11-4-2-7-16(18)13-12-15-9-5-8-14-6-1-3-10-17(14)15/h1,3,5-6,8-10,16,18H,2,4,7,11H2/t16-,18?/m1/s1.
What are the key properties of 1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene?
1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene has a molecular weight of 279.34 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R)-2-nitrocyclohexyl]ethynyl]naphthalene is sourced from PubChem (CID 102350964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).