5-amino-3-chloro-2-methoxybenzonitrile

C8H7ClN2O — CID 131296171

IUPAC5-amino-3-chloro-2-methoxybenzonitrile
SMILESCOc1c(Cl)cc(N)cc1C#N
InChIInChI=1S/C8H7ClN2O/c1-12-8-5(4-10)2-6(11)3-7(8)9/h2-3H,11H2,1H3
InChIKeyPCMLTDOPYDUKBA-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.80
Rot. Bonds1

About 5-amino-3-chloro-2-methoxybenzonitrile

5-amino-3-chloro-2-methoxybenzonitrile (PubChem CID 131296171) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 5-amino-3-chloro-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-amino-3-chloro-2-methoxybenzonitrile
PubChem CID131296171
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name5-amino-3-chloro-2-methoxybenzonitrile
SMILESCOc1c(Cl)cc(N)cc1C#N
InChIInChI=1S/C8H7ClN2O/c1-12-8-5(4-10)2-6(11)3-7(8)9/h2-3H,11H2,1H3
InChIKeyPCMLTDOPYDUKBA-UHFFFAOYSA-N
XLogP1.80
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.80
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 5-amino-3-chloro-2-methoxybenzonitrile?
The IUPAC name of 5-amino-3-chloro-2-methoxybenzonitrile (CID 131296171) is 5-amino-3-chloro-2-methoxybenzonitrile.
What is the SMILES notation for 5-amino-3-chloro-2-methoxybenzonitrile?
The canonical SMILES for 5-amino-3-chloro-2-methoxybenzonitrile is COc1c(Cl)cc(N)cc1C#N.
What is the InChIKey of 5-amino-3-chloro-2-methoxybenzonitrile?
The InChIKey is PCMLTDOPYDUKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O/c1-12-8-5(4-10)2-6(11)3-7(8)9/h2-3H,11H2,1H3.
What are the key properties of 5-amino-3-chloro-2-methoxybenzonitrile?
5-amino-3-chloro-2-methoxybenzonitrile has a molecular weight of 182.61 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-methoxybenzonitrile is sourced from PubChem (CID 131296171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).