4-amino-3-methoxybenzonitrile

C8H8N2O — CID 11815931

IUPAC4-amino-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1N
InChIInChI=1S/C8H8N2O/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4H,10H2,1H3
InChIKeySCXGWOFGMVEUGW-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.15
Rot. Bonds1

About 4-amino-3-methoxybenzonitrile

4-amino-3-methoxybenzonitrile (PubChem CID 11815931) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-amino-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-amino-3-methoxybenzonitrile
PubChem CID11815931
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name4-amino-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1N
InChIInChI=1S/C8H8N2O/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4H,10H2,1H3
InChIKeySCXGWOFGMVEUGW-UHFFFAOYSA-N
XLogP1.15
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxybenzonitrile?
The IUPAC name of 4-amino-3-methoxybenzonitrile (CID 11815931) is 4-amino-3-methoxybenzonitrile.
What is the SMILES notation for 4-amino-3-methoxybenzonitrile?
The canonical SMILES for 4-amino-3-methoxybenzonitrile is COc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-methoxybenzonitrile?
The InChIKey is SCXGWOFGMVEUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4H,10H2,1H3.
What are the key properties of 4-amino-3-methoxybenzonitrile?
4-amino-3-methoxybenzonitrile has a molecular weight of 148.16 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxybenzonitrile is sourced from PubChem (CID 11815931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).