2-(1-isocyanoethyl)-1,4-dimethoxybenzene

C11H13NO2 — CID 4538904

IUPAC2-(1-isocyanoethyl)-1,4-dimethoxybenzene
SMILES[C-]#[N+]C(C)c1cc(OC)ccc1OC
InChIInChI=1S/C11H13NO2/c1-8(12-2)10-7-9(13-3)5-6-11(10)14-4/h5-8H,1,3-4H3
InChIKeyWHKSZXMTBRJUTI-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.68
Rot. Bonds3

About 2-(1-isocyanoethyl)-1,4-dimethoxybenzene

2-(1-isocyanoethyl)-1,4-dimethoxybenzene (PubChem CID 4538904) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(1-isocyanoethyl)-1,4-dimethoxybenzene.

Molecular Properties

Compound Name2-(1-isocyanoethyl)-1,4-dimethoxybenzene
PubChem CID4538904
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-(1-isocyanoethyl)-1,4-dimethoxybenzene
SMILES[C-]#[N+]C(C)c1cc(OC)ccc1OC
InChIInChI=1S/C11H13NO2/c1-8(12-2)10-7-9(13-3)5-6-11(10)14-4/h5-8H,1,3-4H3
InChIKeyWHKSZXMTBRJUTI-UHFFFAOYSA-N
XLogP2.68
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
2-(2,5-dimethoxyphenyl)propanal
CID 596766
(1S)-1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 40516621
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene
CID 4269004
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
1-(2,5-dimethoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954299
1-(2,5-dimethoxyphenyl)-N,2-dimethylpropan-1-amine
CID 43481972
4-(2,5-dimethoxyphenyl)pentan-2-amine
CID 64720069
2-(1-bromo-2-methylbutyl)-1,4-dimethoxybenzene
CID 61084489
[1-(2,5-dimethoxyphenyl)-2-methylpropyl]hydrazine
CID 105199640
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721691

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanoethyl)-1,4-dimethoxybenzene?
The IUPAC name of 2-(1-isocyanoethyl)-1,4-dimethoxybenzene (CID 4538904) is 2-(1-isocyanoethyl)-1,4-dimethoxybenzene.
What is the SMILES notation for 2-(1-isocyanoethyl)-1,4-dimethoxybenzene?
The canonical SMILES for 2-(1-isocyanoethyl)-1,4-dimethoxybenzene is [C-]#[N+]C(C)c1cc(OC)ccc1OC.
What is the InChIKey of 2-(1-isocyanoethyl)-1,4-dimethoxybenzene?
The InChIKey is WHKSZXMTBRJUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8(12-2)10-7-9(13-3)5-6-11(10)14-4/h5-8H,1,3-4H3.
What are the key properties of 2-(1-isocyanoethyl)-1,4-dimethoxybenzene?
2-(1-isocyanoethyl)-1,4-dimethoxybenzene has a molecular weight of 191.23 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanoethyl)-1,4-dimethoxybenzene is sourced from PubChem (CID 4538904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).