1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene

C10H10BrNO2 — CID 117393204

IUPAC1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
SMILESCOc1ccc(Br)c(C)c1CN=C=O
InChIInChI=1S/C10H10BrNO2/c1-7-8(5-12-6-13)10(14-2)4-3-9(7)11/h3-4H,5H2,1-2H3
InChIKeyHZQRLAPHTGIGBJ-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.60
Rot. Bonds3

About 1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene

1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene (PubChem CID 117393204) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
PubChem CID117393204
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
SMILESCOc1ccc(Br)c(C)c1CN=C=O
InChIInChI=1S/C10H10BrNO2/c1-7-8(5-12-6-13)10(14-2)4-3-9(7)11/h3-4H,5H2,1-2H3
InChIKeyHZQRLAPHTGIGBJ-UHFFFAOYSA-N
XLogP2.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.60
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

1-bromo-2-(isocyanatomethyl)-3-methoxybenzene
CID 117356821
1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
2-(3-bromo-6-methoxy-2-methylphenyl)acetonitrile
CID 84800303
1-bromo-2-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117432552
O-[(3-bromo-6-methoxy-2-methylphenyl)methyl]hydroxylamine
CID 117366988
1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
CID 117468113
1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
CID 117403766
1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
CID 117460633
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198
1-(isocyanatomethyl)-3,4-dimethoxy-2-(methoxymethyl)benzene
CID 117346502
1-bromo-2,3-bis(bromomethyl)-4-methoxybenzene
CID 11740051

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene?
The IUPAC name of 1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene (CID 117393204) is 1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene is COc1ccc(Br)c(C)c1CN=C=O.
What is the InChIKey of 1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene?
The InChIKey is HZQRLAPHTGIGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-7-8(5-12-6-13)10(14-2)4-3-9(7)11/h3-4H,5H2,1-2H3.
What are the key properties of 1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene?
1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene has a molecular weight of 256.10 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene is sourced from PubChem (CID 117393204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).