1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene

C10H9BrFNO3 — CID 117468113

IUPAC1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(CN=C=O)c(F)c1OC
InChIInChI=1S/C10H9BrFNO3/c1-15-8-3-7(11)6(4-13-5-14)9(12)10(8)16-2/h3H,4H2,1-2H3
InChIKeyCWTNUGSGLCNLIP-UHFFFAOYSA-N
MW290.09 g/mol
LogP2.44
Rot. Bonds4

About 1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene

1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene (PubChem CID 117468113) has the molecular formula C10H9BrFNO3 and a molecular weight of 290.09 g/mol. Its IUPAC name is 1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
PubChem CID117468113
Molecular FormulaC10H9BrFNO3
Molecular Weight290.09 g/mol
Exact Mass288.97
IUPAC Name1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(CN=C=O)c(F)c1OC
InChIInChI=1S/C10H9BrFNO3/c1-15-8-3-7(11)6(4-13-5-14)9(12)10(8)16-2/h3H,4H2,1-2H3
InChIKeyCWTNUGSGLCNLIP-UHFFFAOYSA-N
XLogP2.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 52.44
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-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
1-bromo-2-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117432552
1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
CID 117403766
1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
CID 117460633
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
CID 117393204
1-[(6-bromo-2-fluoro-3,4-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 117489103
1-bromo-2-(isocyanatomethyl)-3-methoxybenzene
CID 117356821
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
CID 117361033

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene?
The IUPAC name of 1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene (CID 117468113) is 1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene is COc1cc(Br)c(CN=C=O)c(F)c1OC.
What is the InChIKey of 1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene?
The InChIKey is CWTNUGSGLCNLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO3/c1-15-8-3-7(11)6(4-13-5-14)9(12)10(8)16-2/h3H,4H2,1-2H3.
What are the key properties of 1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene?
1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene has a molecular weight of 290.09 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene is sourced from PubChem (CID 117468113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).