1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile

C23H31N3O4 — CID 159194599

IUPAC1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile
SMILESC.C.COCOCOCOC.Cc1ccccc1C#N.[C-]#[N+]c1ccccc1[N+]#[C-]
InChIInChI=1S/C8H4N2.C8H7N.C5H12O4.2CH4/c1-9-7-5-3-4-6-8(7)10-2;1-7-4-2-3-5-8(7)6-9;1-6-3-8-5-9-4-7-2;;/h3-6H;2-5H,1H3;3-5H2,1-2H3;2*1H4
InChIKeyKOMUVSFEIIIXBQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.11
Rot. Bonds6

About 1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile

1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile (PubChem CID 159194599) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile.

Molecular Properties

Compound Name1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile
PubChem CID159194599
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile
SMILESC.C.COCOCOCOC.Cc1ccccc1C#N.[C-]#[N+]c1ccccc1[N+]#[C-]
InChIInChI=1S/C8H4N2.C8H7N.C5H12O4.2CH4/c1-9-7-5-3-4-6-8(7)10-2;1-7-4-2-3-5-8(7)6-9;1-6-3-8-5-9-4-7-2;;/h3-6H;2-5H,1H3;3-5H2,1-2H3;2*1H4
InChIKeyKOMUVSFEIIIXBQ-UHFFFAOYSA-N
XLogP6.11
TPSA69.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile?
The IUPAC name of 1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile (CID 159194599) is 1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile.
What is the SMILES notation for 1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile?
The canonical SMILES for 1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile is C.C.COCOCOCOC.Cc1ccccc1C#N.[C-]#[N+]c1ccccc1[N+]#[C-].
What is the InChIKey of 1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile?
The InChIKey is KOMUVSFEIIIXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2.C8H7N.C5H12O4.2CH4/c1-9-7-5-3-4-6-8(7)10-2;1-7-4-2-3-5-8(7)6-9;1-6-3-8-5-9-4-7-2;;/h3-6H;2-5H,1H3;3-5H2,1-2H3;2*1H4.
What are the key properties of 1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile?
1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile has a molecular weight of 413.52 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile is sourced from PubChem (CID 159194599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).