1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene

C12H15NO3 — CID 105477342

IUPAC1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene
SMILESCCOc1cccc(C(C)N=C=O)c1OC
InChIInChI=1S/C12H15NO3/c1-4-16-11-7-5-6-10(12(11)15-3)9(2)13-8-14/h5-7,9H,4H2,1-3H3
InChIKeyCYNRQSUHBNQFJD-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.49
Rot. Bonds5

About 1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene

1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene (PubChem CID 105477342) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene
PubChem CID105477342
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene
SMILESCCOc1cccc(C(C)N=C=O)c1OC
InChIInChI=1S/C12H15NO3/c1-4-16-11-7-5-6-10(12(11)15-3)9(2)13-8-14/h5-7,9H,4H2,1-3H3
InChIKeyCYNRQSUHBNQFJD-UHFFFAOYSA-N
XLogP2.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethoxy-2-[fluoro(isocyanato)methyl]benzene
CID 105448734
1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one
CID 82161484
1-ethoxy-5-propan-2-ylnaphthalene
CID 176668059
1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene
CID 105484563
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720
1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene
CID 82161429
3-[fluoro(isocyanato)methyl]-2-methoxyphenol
CID 105450420
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62394370
5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83047614
2-(2,3-dimethoxyphenyl)butanal
CID 24973232
(1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171218798

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene?
The IUPAC name of 1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene (CID 105477342) is 1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene.
What is the SMILES notation for 1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene?
The canonical SMILES for 1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene is CCOc1cccc(C(C)N=C=O)c1OC.
What is the InChIKey of 1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene?
The InChIKey is CYNRQSUHBNQFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-16-11-7-5-6-10(12(11)15-3)9(2)13-8-14/h5-7,9H,4H2,1-3H3.
What are the key properties of 1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene?
1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene has a molecular weight of 221.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene is sourced from PubChem (CID 105477342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).