1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene

C17H14N2O — CID 123578088

IUPAC1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene
SMILES[C-]#[N+]c1ccc(Oc2cccc(C(C)C)c2)cc1[N+]#[C-]
InChIInChI=1S/C17H14N2O/c1-12(2)13-6-5-7-14(10-13)20-15-8-9-16(18-3)17(11-15)19-4/h5-12H,1-2H3
InChIKeyFNYZGTIDCTWJBL-UHFFFAOYSA-N
MW262.31 g/mol
LogP5.70
Rot. Bonds3

About 1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene

1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene (PubChem CID 123578088) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene.

Molecular Properties

Compound Name1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene
PubChem CID123578088
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene
SMILES[C-]#[N+]c1ccc(Oc2cccc(C(C)C)c2)cc1[N+]#[C-]
InChIInChI=1S/C17H14N2O/c1-12(2)13-6-5-7-14(10-13)20-15-8-9-16(18-3)17(11-15)19-4/h5-12H,1-2H3
InChIKeyFNYZGTIDCTWJBL-UHFFFAOYSA-N
XLogP5.70
TPSA17.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.31
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
CID 91869714
CID 91869714
1-methyl-3-(3-propan-2-ylphenoxy)benzene
CID 70851605
(1R)-1-[4-(3-propan-2-ylphenoxy)phenyl]ethanamine
CID 29276487
1-[4-(3-propan-2-ylphenoxy)phenyl]ethanamine
CID 43102412
1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene
CID 162699138
[3-(3-propan-2-ylphenoxy)phenyl]methanamine
CID 63943480
2-chloro-5-(3-propan-2-ylphenoxy)pyridine
CID 82225199
N-methyl-1-[3-(4-propan-2-ylphenoxy)phenyl]ethanamine
CID 79170154
(1R)-1-[5-(3-propan-2-ylphenoxy)-2-pyridinyl]ethanamine
CID 83127124
N'-hydroxy-4-(3-propan-2-ylphenoxy)benzenecarboximidamide
CID 43111282
2-amino-5-(3-propan-2-ylphenoxy)benzoic acid
CID 60986562

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene?
The IUPAC name of 1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene (CID 123578088) is 1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene.
What is the SMILES notation for 1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene?
The canonical SMILES for 1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene is [C-]#[N+]c1ccc(Oc2cccc(C(C)C)c2)cc1[N+]#[C-].
What is the InChIKey of 1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene?
The InChIKey is FNYZGTIDCTWJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c1-12(2)13-6-5-7-14(10-13)20-15-8-9-16(18-3)17(11-15)19-4/h5-12H,1-2H3.
What are the key properties of 1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene?
1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene has a molecular weight of 262.31 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyano-4-(3-propan-2-ylphenoxy)benzene is sourced from PubChem (CID 123578088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).