8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene

C11H10ClNO — CID 83833988

IUPAC8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene
SMILESO=C=NC1CCCc2cccc(Cl)c21
InChIInChI=1S/C11H10ClNO/c12-9-5-1-3-8-4-2-6-10(11(8)9)13-7-14/h1,3,5,10H,2,4,6H2
InChIKeyNYEBZSMTMFXHIF-UHFFFAOYSA-N
MW207.66 g/mol
LogP3.05
Rot. Bonds1

About 8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene

8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene (PubChem CID 83833988) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene
PubChem CID83833988
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene
SMILESO=C=NC1CCCc2cccc(Cl)c21
InChIInChI=1S/C11H10ClNO/c12-9-5-1-3-8-4-2-6-10(11(8)9)13-7-14/h1,3,5,10H,2,4,6H2
InChIKeyNYEBZSMTMFXHIF-UHFFFAOYSA-N
XLogP3.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 53.05
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

1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene
CID 90748203
8-chloro-N-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 157083464
(1R,2S)-8-chloro-1,2,3,4-tetrahydronaphthalene-1,2-diol
CID 134294877
8-chloro-1-cyclopropyl-1,2,3,4-tetrahydroisoquinoline
CID 83358632
1-(7-chloro-2,3-dihydro-1H-inden-1-yl)ethanamine
CID 105449608
1-isocyanato-2-methylidenecyclohexane
CID 19437273
N-(2,6-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65470081
1,2-dichlorobenzene;(1S)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 142874609
[(1S,2R)-8-chloro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 151291625
4-amino-5-chloro-3,4-dihydro-1H-naphthalen-2-one
CID 55263652
(8R)-8-amino-5,6,7,8-tetrahydronaphthalen-1-ol
CID 130673743
6-amino-7-(2-chloro-6-methoxyphenyl)-1-methylazepan-2-one
CID 104818738

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene (CID 83833988) is 8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene is O=C=NC1CCCc2cccc(Cl)c21.
What is the InChIKey of 8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene?
The InChIKey is NYEBZSMTMFXHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c12-9-5-1-3-8-4-2-6-10(11(8)9)13-7-14/h1,3,5,10H,2,4,6H2.
What are the key properties of 8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene?
8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene has a molecular weight of 207.66 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 83833988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).