4-isocyano-2,5-dimethoxybenzonitrile

C10H8N2O2 — CID 59538836

IUPAC4-isocyano-2,5-dimethoxybenzonitrile
SMILES[C-]#[N+]c1cc(OC)c(C#N)cc1OC
InChIInChI=1S/C10H8N2O2/c1-12-8-5-9(13-2)7(6-11)4-10(8)14-3/h4-5H,2-3H3
InChIKeyKFXMTGANBVCPTP-UHFFFAOYSA-N
MW188.19 g/mol
LogP2.13
Rot. Bonds2

About 4-isocyano-2,5-dimethoxybenzonitrile

4-isocyano-2,5-dimethoxybenzonitrile (PubChem CID 59538836) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 4-isocyano-2,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name4-isocyano-2,5-dimethoxybenzonitrile
PubChem CID59538836
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name4-isocyano-2,5-dimethoxybenzonitrile
SMILES[C-]#[N+]c1cc(OC)c(C#N)cc1OC
InChIInChI=1S/C10H8N2O2/c1-12-8-5-9(13-2)7(6-11)4-10(8)14-3/h4-5H,2-3H3
InChIKeyKFXMTGANBVCPTP-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile
CID 123452490
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
1-isocyano-4,5-dimethoxy-2-methylbenzene
CID 58999561
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
4-amino-2-methoxy-5-methylbenzonitrile
CID 23068192
(13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile
CID 154620538
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
2-methoxy-4-methylsulfanylbenzonitrile
CID 91881052
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2,4-diamino-5-methoxybenzonitrile
CID 171011985

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,5-dimethoxybenzonitrile?
The IUPAC name of 4-isocyano-2,5-dimethoxybenzonitrile (CID 59538836) is 4-isocyano-2,5-dimethoxybenzonitrile.
What is the SMILES notation for 4-isocyano-2,5-dimethoxybenzonitrile?
The canonical SMILES for 4-isocyano-2,5-dimethoxybenzonitrile is [C-]#[N+]c1cc(OC)c(C#N)cc1OC.
What is the InChIKey of 4-isocyano-2,5-dimethoxybenzonitrile?
The InChIKey is KFXMTGANBVCPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-12-8-5-9(13-2)7(6-11)4-10(8)14-3/h4-5H,2-3H3.
What are the key properties of 4-isocyano-2,5-dimethoxybenzonitrile?
4-isocyano-2,5-dimethoxybenzonitrile has a molecular weight of 188.19 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2,5-dimethoxybenzonitrile is sourced from PubChem (CID 59538836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).