1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene

C9H7BrClNO2 — CID 117443198

IUPAC1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1cc(Cl)c(CN=C=O)cc1Br
InChIInChI=1S/C9H7BrClNO2/c1-14-9-3-8(11)6(2-7(9)10)4-12-5-13/h2-3H,4H2,1H3
InChIKeyZVKSQSUHLBKOCQ-UHFFFAOYSA-N
MW276.52 g/mol
LogP2.95
Rot. Bonds3

About 1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene

1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene (PubChem CID 117443198) has the molecular formula C9H7BrClNO2 and a molecular weight of 276.52 g/mol. Its IUPAC name is 1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
PubChem CID117443198
Molecular FormulaC9H7BrClNO2
Molecular Weight276.52 g/mol
Exact Mass274.93
IUPAC Name1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1cc(Cl)c(CN=C=O)cc1Br
InChIInChI=1S/C9H7BrClNO2/c1-14-9-3-8(11)6(2-7(9)10)4-12-5-13/h2-3H,4H2,1H3
InChIKeyZVKSQSUHLBKOCQ-UHFFFAOYSA-N
XLogP2.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.52
LogP ≤ 52.95
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

4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
CID 117356102
1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
CID 117351956
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-propan-2-ylbenzene
CID 117351955
1-bromo-2-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117432552
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
1-(5-bromo-2-chloro-4-methoxyphenyl)propan-2-ol
CID 117448579
1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
CID 117361033
(4-bromo-2-chloro-5-methoxyphenyl)methanamine
CID 83900433
1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
CID 117393204

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene?
The IUPAC name of 1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene (CID 117443198) is 1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene.
What is the SMILES notation for 1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene?
The canonical SMILES for 1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene is COc1cc(Cl)c(CN=C=O)cc1Br.
What is the InChIKey of 1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene?
The InChIKey is ZVKSQSUHLBKOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO2/c1-14-9-3-8(11)6(2-7(9)10)4-12-5-13/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene?
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene has a molecular weight of 276.52 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene is sourced from PubChem (CID 117443198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).