4-bromo-1-(isocyanomethyl)-2-methylbenzene

C9H8BrN — CID 58764250

IUPAC4-bromo-1-(isocyanomethyl)-2-methylbenzene
SMILES[C-]#[N+]Cc1ccc(Br)cc1C
InChIInChI=1S/C9H8BrN/c1-7-5-9(10)4-3-8(7)6-11-2/h3-5H,6H2,1H3
InChIKeyFZCVBEDYSKQVSD-UHFFFAOYSA-N
MW210.07 g/mol
LogP3.18
Rot. Bonds1

About 4-bromo-1-(isocyanomethyl)-2-methylbenzene

4-bromo-1-(isocyanomethyl)-2-methylbenzene (PubChem CID 58764250) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 4-bromo-1-(isocyanomethyl)-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-(isocyanomethyl)-2-methylbenzene
PubChem CID58764250
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name4-bromo-1-(isocyanomethyl)-2-methylbenzene
SMILES[C-]#[N+]Cc1ccc(Br)cc1C
InChIInChI=1S/C9H8BrN/c1-7-5-9(10)4-3-8(7)6-11-2/h3-5H,6H2,1H3
InChIKeyFZCVBEDYSKQVSD-UHFFFAOYSA-N
XLogP3.18
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(isocyanomethyl)-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(isocyanomethyl)-4-methoxy-2-methylbenzene
CID 83480247
(4-bromo-2-methylphenyl)methanamine;methanol
CID 142518771
4-bromo-1-(2-iodoethyl)-2-methylbenzene
CID 66577923
N-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 54220149
O-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 20595379
4-bromo-1-(ethoxymethyl)-2-methylbenzene
CID 117219809
1-[(4-bromo-2-methylphenyl)methyl]cyclopropan-1-ol
CID 117354310
1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one
CID 58139329
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene
CID 143914148
1-(4-bromo-2-methylphenyl)-N-(furan-2-ylmethyl)methanamine
CID 60984036

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(isocyanomethyl)-2-methylbenzene?
The IUPAC name of 4-bromo-1-(isocyanomethyl)-2-methylbenzene (CID 58764250) is 4-bromo-1-(isocyanomethyl)-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-(isocyanomethyl)-2-methylbenzene?
The canonical SMILES for 4-bromo-1-(isocyanomethyl)-2-methylbenzene is [C-]#[N+]Cc1ccc(Br)cc1C.
What is the InChIKey of 4-bromo-1-(isocyanomethyl)-2-methylbenzene?
The InChIKey is FZCVBEDYSKQVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-7-5-9(10)4-3-8(7)6-11-2/h3-5H,6H2,1H3.
What are the key properties of 4-bromo-1-(isocyanomethyl)-2-methylbenzene?
4-bromo-1-(isocyanomethyl)-2-methylbenzene has a molecular weight of 210.07 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(isocyanomethyl)-2-methylbenzene is sourced from PubChem (CID 58764250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).