1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene

C17H10N2O2 — CID 162699138

IUPAC1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene
SMILES[C-]#[N+]c1ccc(Oc2cccc(OCC#C)c2)cc1[N+]#[C-]
InChIInChI=1S/C17H10N2O2/c1-4-10-20-13-6-5-7-14(11-13)21-15-8-9-16(18-2)17(12-15)19-3/h1,5-9,11-12H,10H2
InChIKeyHQXZVXJIOIBCDC-UHFFFAOYSA-N
MW274.28 g/mol
LogP4.59
Rot. Bonds4

About 1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene

1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene (PubChem CID 162699138) has the molecular formula C17H10N2O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene.

Molecular Properties

Compound Name1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene
PubChem CID162699138
Molecular FormulaC17H10N2O2
Molecular Weight274.28 g/mol
Exact Mass274.07
IUPAC Name1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene
SMILES[C-]#[N+]c1ccc(Oc2cccc(OCC#C)c2)cc1[N+]#[C-]
InChIInChI=1S/C17H10N2O2/c1-4-10-20-13-6-5-7-14(11-13)21-15-8-9-16(18-2)17(12-15)19-3/h1,5-9,11-12H,10H2
InChIKeyHQXZVXJIOIBCDC-UHFFFAOYSA-N
XLogP4.59
TPSA27.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene
CID 153497143
1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene
CID 123578088
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
CID 20507025
(3-prop-2-ynoxyphenyl)methanol
CID 10797067
ethane;prop-2-ynoxybenzene
CID 144946264
4-prop-2-ynoxybenzenethiol
CID 155088552
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene
CID 89102636
2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine
CID 155568564
3-(4-prop-2-ynoxyphenyl)aniline
CID 135353875
1-ethoxy-4-prop-2-ynoxybenzene
CID 20701293

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene?
The IUPAC name of 1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene (CID 162699138) is 1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene.
What is the SMILES notation for 1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene?
The canonical SMILES for 1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene is [C-]#[N+]c1ccc(Oc2cccc(OCC#C)c2)cc1[N+]#[C-].
What is the InChIKey of 1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene?
The InChIKey is HQXZVXJIOIBCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O2/c1-4-10-20-13-6-5-7-14(11-13)21-15-8-9-16(18-2)17(12-15)19-3/h1,5-9,11-12H,10H2.
What are the key properties of 1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene?
1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene has a molecular weight of 274.28 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene is sourced from PubChem (CID 162699138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).