(1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene

C12H13N — CID 159491747

IUPAC(1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](C)CCC2
InChIInChI=1S/C12H13N/c1-9-4-3-5-10-6-7-11(13-2)8-12(9)10/h6-9H,3-5H2,1H3/t9-/m0/s1
InChIKeyUQQJRAOQDNAKSZ-VIFPVBQESA-N
MW171.24 g/mol
LogP3.68
Rot. Bonds

About (1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene

(1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 159491747) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is (1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID159491747
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name(1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](C)CCC2
InChIInChI=1S/C12H13N/c1-9-4-3-5-10-6-7-11(13-2)8-12(9)10/h6-9H,3-5H2,1H3/t9-/m0/s1
InChIKeyUQQJRAOQDNAKSZ-VIFPVBQESA-N
XLogP3.68
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(8R)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 57293578
(1R)-1-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 118084320
1-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 58246462
acetaldehyde;7-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 175495891
7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 117327361
2,2-dimethyl-3-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117368524
6-isocyano-2-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 140655860
ethane;5-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 91190032
1-(3-methyl-2,3-dihydro-1H-inden-5-yl)cyclopropan-1-ol
CID 117281201
3-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazole-5-carboxylic acid
CID 117394175
5,7-dimethyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 123902879
8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 168757373

Frequently Asked Questions

What is the IUPAC name of (1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene (CID 159491747) is (1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene is [C-]#[N+]c1ccc2c(c1)[C@@H](C)CCC2.
What is the InChIKey of (1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is UQQJRAOQDNAKSZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13N/c1-9-4-3-5-10-6-7-11(13-2)8-12(9)10/h6-9H,3-5H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene?
(1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 171.24 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 159491747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).