(1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene

C10H8BrNO — CID 24767137

IUPAC(1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene
SMILESO=C=N[C@@H]1c2ccccc2C[C@H]1Br
InChIInChI=1S/C10H8BrNO/c11-9-5-7-3-1-2-4-8(7)10(9)12-6-13/h1-4,9-10H,5H2/t9-,10-/m1/s1
InChIKeySEXWYZQOBHSOTC-NXEZZACHSA-N
MW238.08 g/mol
LogP2.38
Rot. Bonds1

About (1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene

(1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene (PubChem CID 24767137) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is (1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name(1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene
PubChem CID24767137
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name(1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene
SMILESO=C=N[C@@H]1c2ccccc2C[C@H]1Br
InChIInChI=1S/C10H8BrNO/c11-9-5-7-3-1-2-4-8(7)10(9)12-6-13/h1-4,9-10H,5H2/t9-,10-/m1/s1
InChIKeySEXWYZQOBHSOTC-NXEZZACHSA-N
XLogP2.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-2-bromo-2,3-dihydro-1H-inden-1-amine
CID 131850845
1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene
CID 87711525
(1S)-2,3-dihydro-1H-indene-1,2-diol
CID 68820122
1,3-dibromo-1,2,3,4-tetrahydronaphthalene
CID 3023387
(1S)-1-bromo-2,3-dihydro-1H-inden-2-amine
CID 142687946
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate
CID 11059330
2,3-dibromo-3,4-dimethyl-2,4-dihydro-1H-naphthalene
CID 102018319
[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate
CID 139754475
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-chlorobenzenesulfonamide
CID 114297947
1-bromo-3-methyl-1,2,3,4-tetrahydronaphthalene
CID 78952250
4-bromo-3,4-dihydro-1H-naphthalen-2-one
CID 143469044

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene?
The IUPAC name of (1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene (CID 24767137) is (1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene.
What is the SMILES notation for (1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene?
The canonical SMILES for (1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene is O=C=N[C@@H]1c2ccccc2C[C@H]1Br.
What is the InChIKey of (1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene?
The InChIKey is SEXWYZQOBHSOTC-NXEZZACHSA-N. The full InChI is InChI=1S/C10H8BrNO/c11-9-5-7-3-1-2-4-8(7)10(9)12-6-13/h1-4,9-10H,5H2/t9-,10-/m1/s1.
What are the key properties of (1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene?
(1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene has a molecular weight of 238.08 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene is sourced from PubChem (CID 24767137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).