1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene

C9H7BrFNO2 — CID 117403766

IUPAC1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
SMILESCOc1cc(CN=C=O)cc(Br)c1F
InChIInChI=1S/C9H7BrFNO2/c1-14-8-3-6(4-12-5-13)2-7(10)9(8)11/h2-3H,4H2,1H3
InChIKeyZERKWTKCITVCGY-UHFFFAOYSA-N
MW260.06 g/mol
LogP2.43
Rot. Bonds3

About 1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene

1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene (PubChem CID 117403766) has the molecular formula C9H7BrFNO2 and a molecular weight of 260.06 g/mol. Its IUPAC name is 1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
PubChem CID117403766
Molecular FormulaC9H7BrFNO2
Molecular Weight260.06 g/mol
Exact Mass258.96
IUPAC Name1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
SMILESCOc1cc(CN=C=O)cc(Br)c1F
InChIInChI=1S/C9H7BrFNO2/c1-14-8-3-6(4-12-5-13)2-7(10)9(8)11/h2-3H,4H2,1H3
InChIKeyZERKWTKCITVCGY-UHFFFAOYSA-N
XLogP2.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578
1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
CID 117468113
(3-bromo-4-fluoro-5-methoxyphenyl)methanol
CID 84698241
1-bromo-2-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117432552
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
1-bromo-2-(isocyanatomethyl)-3-methoxybenzene
CID 117356821
1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
CID 117393204
1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene
CID 117385523
1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
CID 117460633
1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene
CID 117489439
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene?
The IUPAC name of 1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene (CID 117403766) is 1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene.
What is the SMILES notation for 1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene?
The canonical SMILES for 1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene is COc1cc(CN=C=O)cc(Br)c1F.
What is the InChIKey of 1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene?
The InChIKey is ZERKWTKCITVCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO2/c1-14-8-3-6(4-12-5-13)2-7(10)9(8)11/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene?
1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene has a molecular weight of 260.06 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene is sourced from PubChem (CID 117403766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).