1-bromo-3-(2-isocyanatopropan-2-yl)benzene

C10H10BrNO — CID 21329846

IUPAC1-bromo-3-(2-isocyanatopropan-2-yl)benzene
SMILESCC(C)(N=C=O)c1cccc(Br)c1
InChIInChI=1S/C10H10BrNO/c1-10(2,12-7-13)8-4-3-5-9(11)6-8/h3-6H,1-2H3
InChIKeyPGKOVGJCRNZALC-UHFFFAOYSA-N
MW240.10 g/mol
LogP3.02
Rot. Bonds2

About 1-bromo-3-(2-isocyanatopropan-2-yl)benzene

1-bromo-3-(2-isocyanatopropan-2-yl)benzene (PubChem CID 21329846) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 1-bromo-3-(2-isocyanatopropan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-(2-isocyanatopropan-2-yl)benzene
PubChem CID21329846
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name1-bromo-3-(2-isocyanatopropan-2-yl)benzene
SMILESCC(C)(N=C=O)c1cccc(Br)c1
InChIInChI=1S/C10H10BrNO/c1-10(2,12-7-13)8-4-3-5-9(11)6-8/h3-6H,1-2H3
InChIKeyPGKOVGJCRNZALC-UHFFFAOYSA-N
XLogP3.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 53.02
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-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene
CID 89151196
1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene
CID 87530897
1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene
CID 140581530
1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid
CID 87222174
3-(3-bromophenyl)-3-methylbutan-2-amine
CID 83693037
1-bromo-3-[(3-bromophenyl)-diphenylmethyl]benzene
CID 140824221
1-bromo-3-(2-isocyanopropan-2-yl)benzene
CID 58883473
1-(3-bromophenyl)-1,1-difluoropropan-2-amine
CID 91926944
3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate
CID 88854435
2-(3-bromophenyl)but-3-en-2-ol;ethane
CID 90927695
4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile
CID 58922218
1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate
CID 160701489

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-isocyanatopropan-2-yl)benzene?
The IUPAC name of 1-bromo-3-(2-isocyanatopropan-2-yl)benzene (CID 21329846) is 1-bromo-3-(2-isocyanatopropan-2-yl)benzene.
What is the SMILES notation for 1-bromo-3-(2-isocyanatopropan-2-yl)benzene?
The canonical SMILES for 1-bromo-3-(2-isocyanatopropan-2-yl)benzene is CC(C)(N=C=O)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(2-isocyanatopropan-2-yl)benzene?
The InChIKey is PGKOVGJCRNZALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-10(2,12-7-13)8-4-3-5-9(11)6-8/h3-6H,1-2H3.
What are the key properties of 1-bromo-3-(2-isocyanatopropan-2-yl)benzene?
1-bromo-3-(2-isocyanatopropan-2-yl)benzene has a molecular weight of 240.10 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-isocyanatopropan-2-yl)benzene is sourced from PubChem (CID 21329846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).