1,3-bis(1-isocyanatopropyl)-5-methoxybenzene

C15H18N2O3 — CID 87777076

IUPAC1,3-bis(1-isocyanatopropyl)-5-methoxybenzene
SMILESCCC(N=C=O)c1cc(OC)cc(C(CC)N=C=O)c1
InChIInChI=1S/C15H18N2O3/c1-4-14(16-9-18)11-6-12(8-13(7-11)20-3)15(5-2)17-10-19/h6-8,14-15H,4-5H2,1-3H3
InChIKeyDCJAAEASRZCBBG-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.27
Rot. Bonds7

About 1,3-bis(1-isocyanatopropyl)-5-methoxybenzene

1,3-bis(1-isocyanatopropyl)-5-methoxybenzene (PubChem CID 87777076) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1,3-bis(1-isocyanatopropyl)-5-methoxybenzene.

Molecular Properties

Compound Name1,3-bis(1-isocyanatopropyl)-5-methoxybenzene
PubChem CID87777076
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1,3-bis(1-isocyanatopropyl)-5-methoxybenzene
SMILESCCC(N=C=O)c1cc(OC)cc(C(CC)N=C=O)c1
InChIInChI=1S/C15H18N2O3/c1-4-14(16-9-18)11-6-12(8-13(7-11)20-3)15(5-2)17-10-19/h6-8,14-15H,4-5H2,1-3H3
InChIKeyDCJAAEASRZCBBG-UHFFFAOYSA-N
XLogP3.27
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.27
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-[iodo(isocyanato)methyl]-3-methoxybenzene
CID 87609137
1-(3,5-dimethoxyphenyl)propan-1-ol
CID 42957590
2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene
CID 5492450
(1S)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171219207
(1R)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171199679
2-isocyanatobutanenitrile
CID 82885610
1-(2-fluoro-1-isocyanato-2-methylpropyl)-4-methoxybenzene
CID 84788953
1-(3,5-dimethoxyphenyl)-3-ethylpentane-1,2-diol
CID 103459693
methyl 2-(butan-2-ylamino)-2-(3,5-dimethoxyphenyl)acetate
CID 61024922
(3S)-3-(3-methoxyphenyl)pentanal
CID 118647969
2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine
CID 63109938
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-isocyanatopropyl)-5-methoxybenzene?
The IUPAC name of 1,3-bis(1-isocyanatopropyl)-5-methoxybenzene (CID 87777076) is 1,3-bis(1-isocyanatopropyl)-5-methoxybenzene.
What is the SMILES notation for 1,3-bis(1-isocyanatopropyl)-5-methoxybenzene?
The canonical SMILES for 1,3-bis(1-isocyanatopropyl)-5-methoxybenzene is CCC(N=C=O)c1cc(OC)cc(C(CC)N=C=O)c1.
What is the InChIKey of 1,3-bis(1-isocyanatopropyl)-5-methoxybenzene?
The InChIKey is DCJAAEASRZCBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-14(16-9-18)11-6-12(8-13(7-11)20-3)15(5-2)17-10-19/h6-8,14-15H,4-5H2,1-3H3.
What are the key properties of 1,3-bis(1-isocyanatopropyl)-5-methoxybenzene?
1,3-bis(1-isocyanatopropyl)-5-methoxybenzene has a molecular weight of 274.32 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-isocyanatopropyl)-5-methoxybenzene is sourced from PubChem (CID 87777076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).