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

C10H10ClNO2 — CID 117302269

IUPAC3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
SMILESCOc1c(CN=C=O)ccc(C)c1Cl
InChIInChI=1S/C10H10ClNO2/c1-7-3-4-8(5-12-6-13)10(14-2)9(7)11/h3-4H,5H2,1-2H3
InChIKeyAJYXSCKOPNZRDC-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.49
Rot. Bonds3

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

3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene (PubChem CID 117302269) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
PubChem CID117302269
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
SMILESCOc1c(CN=C=O)ccc(C)c1Cl
InChIInChI=1S/C10H10ClNO2/c1-7-3-4-8(5-12-6-13)10(14-2)9(7)11/h3-4H,5H2,1-2H3
InChIKeyAJYXSCKOPNZRDC-UHFFFAOYSA-N
XLogP2.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.49
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

3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117392169
1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene
CID 117346512
4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde
CID 117315287
1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene
CID 117312539
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
CID 117430857
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1-(isocyanatomethyl)-3,4-dimethoxy-2-(methoxymethyl)benzene
CID 117346502
3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol
CID 117327581
1-[(3-chloro-2-methoxy-4-methylphenyl)methyl]cyclopropan-1-amine
CID 117324499

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene?
The IUPAC name of 3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene (CID 117302269) is 3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene.
What is the SMILES notation for 3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene?
The canonical SMILES for 3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene is COc1c(CN=C=O)ccc(C)c1Cl.
What is the InChIKey of 3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene?
The InChIKey is AJYXSCKOPNZRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-7-3-4-8(5-12-6-13)10(14-2)9(7)11/h3-4H,5H2,1-2H3.
What are the key properties of 3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene?
3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene has a molecular weight of 211.65 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene is sourced from PubChem (CID 117302269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).