5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde

C12H11NO — CID 123919629

IUPAC5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
SMILES[C-]#[N+]c1cccc2c1CCCC2C=O
InChIInChI=1S/C12H11NO/c1-13-12-7-3-5-10-9(8-14)4-2-6-11(10)12/h3,5,7-9H,2,4,6H2
InChIKeyRUZBKGTWZFWWNW-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.86
Rot. Bonds1

About 5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde

5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde (PubChem CID 123919629) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
PubChem CID123919629
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
SMILES[C-]#[N+]c1cccc2c1CCCC2C=O
InChIInChI=1S/C12H11NO/c1-13-12-7-3-5-10-9(8-14)4-2-6-11(10)12/h3,5,7-9H,2,4,6H2
InChIKeyRUZBKGTWZFWWNW-UHFFFAOYSA-N
XLogP2.86
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-amino-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 174491506
(5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 124584420
5-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 164523445
4-chloro-2,3-dihydro-1H-indene-1-carbaldehyde
CID 175292583
(1S)-4-isocyano-N-methyl-N-phosphanyl-2,3-dihydro-1H-inden-1-amine
CID 158008004
5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174393645
7-bromo-5-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 174628781
2-chloro-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 130367486
8-methyl-3,4-dihydro-2H-thiochromene-4-carbaldehyde
CID 83907482
(1S)-5-fluoro-1-formyl-2,3-dihydro-1H-indene-4-carbonitrile
CID 129390000
ethyl 5-formyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 21289481
5-ethyl-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 57495738

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde?
The IUPAC name of 5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde (CID 123919629) is 5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for 5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde?
The canonical SMILES for 5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde is [C-]#[N+]c1cccc2c1CCCC2C=O.
What is the InChIKey of 5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde?
The InChIKey is RUZBKGTWZFWWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-13-12-7-3-5-10-9(8-14)4-2-6-11(10)12/h3,5,7-9H,2,4,6H2.
What are the key properties of 5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde?
5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde has a molecular weight of 185.23 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 123919629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).