1-bromo-3-(isocyanatomethyl)-2-methylbenzene

C9H8BrNO — CID 117324681

IUPAC1-bromo-3-(isocyanatomethyl)-2-methylbenzene
SMILESCc1c(Br)cccc1CN=C=O
InChIInChI=1S/C9H8BrNO/c1-7-8(5-11-6-12)3-2-4-9(7)10/h2-4H,5H2,1H3
InChIKeyAPFNFVHPBWKXKE-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.59
Rot. Bonds2

About 1-bromo-3-(isocyanatomethyl)-2-methylbenzene

1-bromo-3-(isocyanatomethyl)-2-methylbenzene (PubChem CID 117324681) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 1-bromo-3-(isocyanatomethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-(isocyanatomethyl)-2-methylbenzene
PubChem CID117324681
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name1-bromo-3-(isocyanatomethyl)-2-methylbenzene
SMILESCc1c(Br)cccc1CN=C=O
InChIInChI=1S/C9H8BrNO/c1-7-8(5-11-6-12)3-2-4-9(7)10/h2-4H,5H2,1H3
InChIKeyAPFNFVHPBWKXKE-UHFFFAOYSA-N
XLogP2.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.59
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-bromo-3-(isothiocyanatomethyl)-2-methylbenzene
CID 130065350
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
1-bromo-2-(isocyanatomethyl)-3-methoxybenzene
CID 117356821
1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
1-bromo-2-methyl-3-propylbenzene
CID 143344358
2-(isocyanatomethyl)phenol
CID 89330095
3-bromo-4-(isocyanatomethyl)-2H-indazole
CID 117383049
1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
CID 117393204
(3-bromo-2-methylphenyl)methanesulfinate
CID 174525982
3-bromo-7-(isocyanatomethyl)-2H-indazole
CID 117383051
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
CID 117284984

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(isocyanatomethyl)-2-methylbenzene?
The IUPAC name of 1-bromo-3-(isocyanatomethyl)-2-methylbenzene (CID 117324681) is 1-bromo-3-(isocyanatomethyl)-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-(isocyanatomethyl)-2-methylbenzene?
The canonical SMILES for 1-bromo-3-(isocyanatomethyl)-2-methylbenzene is Cc1c(Br)cccc1CN=C=O.
What is the InChIKey of 1-bromo-3-(isocyanatomethyl)-2-methylbenzene?
The InChIKey is APFNFVHPBWKXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-7-8(5-11-6-12)3-2-4-9(7)10/h2-4H,5H2,1H3.
What are the key properties of 1-bromo-3-(isocyanatomethyl)-2-methylbenzene?
1-bromo-3-(isocyanatomethyl)-2-methylbenzene has a molecular weight of 226.07 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(isocyanatomethyl)-2-methylbenzene is sourced from PubChem (CID 117324681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).