1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene

C11H12BrNO4 — CID 117486065

IUPAC1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
SMILESCOc1cc(Br)c(OC)c(CN=C=O)c1OC
InChIInChI=1S/C11H12BrNO4/c1-15-9-4-8(12)10(16-2)7(5-13-6-14)11(9)17-3/h4H,5H2,1-3H3
InChIKeyNHXNZZWXZBSANJ-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.31
Rot. Bonds5

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

1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene (PubChem CID 117486065) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene.

Molecular Properties

Compound Name1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
PubChem CID117486065
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
SMILESCOc1cc(Br)c(OC)c(CN=C=O)c1OC
InChIInChI=1S/C11H12BrNO4/c1-15-9-4-8(12)10(16-2)7(5-13-6-14)11(9)17-3/h4H,5H2,1-3H3
InChIKeyNHXNZZWXZBSANJ-UHFFFAOYSA-N
XLogP2.31
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
CID 117468113
1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
CID 117460633
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
CID 117393204
1-bromo-2-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117432552
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
CID 117361033
1-bromo-2-(isocyanatomethyl)-3-methoxybenzene
CID 117356821
1-(3-bromo-2,5,6-trimethoxyphenyl)-N-methoxymethanamine
CID 117491265
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198
1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
CID 117403766
1-(isocyanatomethyl)-3,4-dimethoxy-2-(methoxymethyl)benzene
CID 117346502

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene?
The IUPAC name of 1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene (CID 117486065) is 1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene.
What is the SMILES notation for 1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene?
The canonical SMILES for 1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene is COc1cc(Br)c(OC)c(CN=C=O)c1OC.
What is the InChIKey of 1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene?
The InChIKey is NHXNZZWXZBSANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-15-9-4-8(12)10(16-2)7(5-13-6-14)11(9)17-3/h4H,5H2,1-3H3.
What are the key properties of 1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene?
1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene has a molecular weight of 302.12 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene is sourced from PubChem (CID 117486065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).