1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene

C13H17NO4 — CID 117380860

IUPAC1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene
SMILESCOc1cc(OC(C)C)c(OC)cc1CN=C=O
InChIInChI=1S/C13H17NO4/c1-9(2)18-13-6-11(16-3)10(7-14-8-15)5-12(13)17-4/h5-6,9H,7H2,1-4H3
InChIKeyDTJQPTCRIQLGFG-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.33
Rot. Bonds6

About 1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene

1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene (PubChem CID 117380860) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene
PubChem CID117380860
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene
SMILESCOc1cc(OC(C)C)c(OC)cc1CN=C=O
InChIInChI=1S/C13H17NO4/c1-9(2)18-13-6-11(16-3)10(7-14-8-15)5-12(13)17-4/h5-6,9H,7H2,1-4H3
InChIKeyDTJQPTCRIQLGFG-UHFFFAOYSA-N
XLogP2.33
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.33
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-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
CID 117351956
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
CID 117430855
5-(isocyanatomethyl)-4-methoxy-2-methylphenol
CID 117283431
2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
CID 117315279
4-(2,5-dimethoxy-4-propan-2-yloxyphenyl)butan-1-amine
CID 117422151
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-propan-2-ylbenzene
CID 117351955
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
CID 117356102
2-(2-fluoro-4-methoxy-5-propan-2-yloxyphenyl)acetic acid
CID 117357480
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
CID 82283009
1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene
CID 117312539

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene?
The IUPAC name of 1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene (CID 117380860) is 1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene.
What is the SMILES notation for 1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene?
The canonical SMILES for 1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene is COc1cc(OC(C)C)c(OC)cc1CN=C=O.
What is the InChIKey of 1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene?
The InChIKey is DTJQPTCRIQLGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)18-13-6-11(16-3)10(7-14-8-15)5-12(13)17-4/h5-6,9H,7H2,1-4H3.
What are the key properties of 1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene?
1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene has a molecular weight of 251.28 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene is sourced from PubChem (CID 117380860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).