1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene

C10H10BrNO3 — CID 117432561

IUPAC1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
SMILESCOc1cc(Br)c(OC)c(CN=C=O)c1
InChIInChI=1S/C10H10BrNO3/c1-14-8-3-7(5-12-6-13)10(15-2)9(11)4-8/h3-4H,5H2,1-2H3
InChIKeyXLZGBEIBRMUVGK-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.30
Rot. Bonds4

About 1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene

1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene (PubChem CID 117432561) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
PubChem CID117432561
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
SMILESCOc1cc(Br)c(OC)c(CN=C=O)c1
InChIInChI=1S/C10H10BrNO3/c1-14-8-3-7(5-12-6-13)10(15-2)9(11)4-8/h3-4H,5H2,1-2H3
InChIKeyXLZGBEIBRMUVGK-UHFFFAOYSA-N
XLogP2.30
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.30
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'}

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Related Compounds

1-bromo-2-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117432552
2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene
CID 117284989
1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
CID 117460633
1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
1-(3-bromo-2,5-dimethoxyphenyl)propan-2-one
CID 83903980
2-chloro-6-(isocyanatomethyl)-4-methoxyphenol
CID 117304576
3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117392169
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
3-(3-bromo-2,5-dimethoxyphenyl)propanal
CID 117434967
4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
CID 117295438

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene (CID 117432561) is 1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene is COc1cc(Br)c(OC)c(CN=C=O)c1.
What is the InChIKey of 1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene?
The InChIKey is XLZGBEIBRMUVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-14-8-3-7(5-12-6-13)10(15-2)9(11)4-8/h3-4H,5H2,1-2H3.
What are the key properties of 1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene?
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene has a molecular weight of 272.10 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene is sourced from PubChem (CID 117432561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).