1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene

C11H12BrNO3 — CID 117460633

IUPAC1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
SMILESCOc1c(Br)cc(C)c(CN=C=O)c1OC
InChIInChI=1S/C11H12BrNO3/c1-7-4-9(12)11(16-3)10(15-2)8(7)5-13-6-14/h4H,5H2,1-3H3
InChIKeyKIUDBXNUBJVHNR-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.61
Rot. Bonds4

About 1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene

1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene (PubChem CID 117460633) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
PubChem CID117460633
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
SMILESCOc1c(Br)cc(C)c(CN=C=O)c1OC
InChIInChI=1S/C11H12BrNO3/c1-7-4-9(12)11(16-3)10(15-2)8(7)5-13-6-14/h4H,5H2,1-3H3
InChIKeyKIUDBXNUBJVHNR-UHFFFAOYSA-N
XLogP2.61
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-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-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
CID 117468113
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
1-bromo-2-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117432552
3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol
CID 117327581
1-bromo-2-(isocyanatomethyl)-3-methoxybenzene
CID 117356821
1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
CID 117393204
6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol
CID 117393211
1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
CID 117403766
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene
CID 117114761

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene?
The IUPAC name of 1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene (CID 117460633) is 1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene.
What is the SMILES notation for 1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene?
The canonical SMILES for 1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene is COc1c(Br)cc(C)c(CN=C=O)c1OC.
What is the InChIKey of 1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene?
The InChIKey is KIUDBXNUBJVHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7-4-9(12)11(16-3)10(15-2)8(7)5-13-6-14/h4H,5H2,1-3H3.
What are the key properties of 1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene?
1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene has a molecular weight of 286.12 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene is sourced from PubChem (CID 117460633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).