(1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene

C12H9NO — CID 15497341

IUPAC(1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene
SMILESO=C=N[C@H]1[C@H]2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C12H9NO/c14-7-13-12-10-6-5-8-3-1-2-4-9(8)11(10)12/h1-6,10-12H/t10-,11+,12-/m0/s1
InChIKeyATOKRIRXQIFJLF-TUAOUCFPSA-N
MW183.21 g/mol
LogP2.13
Rot. Bonds1

About (1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene

(1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene (PubChem CID 15497341) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is (1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene.

Molecular Properties

Compound Name(1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene
PubChem CID15497341
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name(1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene
SMILESO=C=N[C@H]1[C@H]2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C12H9NO/c14-7-13-12-10-6-5-8-3-1-2-4-9(8)11(10)12/h1-6,10-12H/t10-,11+,12-/m0/s1
InChIKeyATOKRIRXQIFJLF-TUAOUCFPSA-N
XLogP2.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one
CID 10704313
1-(2-hydroxy-1,2-dihydronaphthalen-1-yl)-1,2-dihydronaphthalen-2-ol
CID 71289286
(1S,10R,11R,16S)-12,14-dimethyl-12,14-diazatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 101383602
1H-inden-1-amine
CID 14298803
CID 164810428
CID 164810428
tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate
CID 102311015
1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile
CID 71372798
cobalt;1H-inden-1-ylmethanone
CID 150174456
tetrakis(1H-inden-1-yl)silane
CID 18688182
1-methanidyl-1H-indene;zirconium
CID 172710761
CID 10809432
CID 10809432
CID 119077465
CID 119077465

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene?
The IUPAC name of (1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene (CID 15497341) is (1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene.
What is the SMILES notation for (1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene?
The canonical SMILES for (1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene is O=C=N[C@H]1[C@H]2C=Cc3ccccc3[C@H]21.
What is the InChIKey of (1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene?
The InChIKey is ATOKRIRXQIFJLF-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H9NO/c14-7-13-12-10-6-5-8-3-1-2-4-9(8)11(10)12/h1-6,10-12H/t10-,11+,12-/m0/s1.
What are the key properties of (1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene?
(1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene has a molecular weight of 183.21 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,7bS)-1-isocyanato-1a,7b-dihydro-1H-cyclopropa[a]naphthalene is sourced from PubChem (CID 15497341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).