2-amino-5-chloro-3-methoxybenzonitrile

C8H7ClN2O — CID 70457077

IUPAC2-amino-5-chloro-3-methoxybenzonitrile
SMILESCOc1cc(Cl)cc(C#N)c1N
InChIInChI=1S/C8H7ClN2O/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3H,11H2,1H3
InChIKeyYRVJFPHUCOEKBZ-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.80
Rot. Bonds1

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

2-amino-5-chloro-3-methoxybenzonitrile (PubChem CID 70457077) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 2-amino-5-chloro-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-amino-5-chloro-3-methoxybenzonitrile
PubChem CID70457077
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name2-amino-5-chloro-3-methoxybenzonitrile
SMILESCOc1cc(Cl)cc(C#N)c1N
InChIInChI=1S/C8H7ClN2O/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3H,11H2,1H3
InChIKeyYRVJFPHUCOEKBZ-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 2-amino-5-chloro-3-methoxybenzonitrile?
The IUPAC name of 2-amino-5-chloro-3-methoxybenzonitrile (CID 70457077) is 2-amino-5-chloro-3-methoxybenzonitrile.
What is the SMILES notation for 2-amino-5-chloro-3-methoxybenzonitrile?
The canonical SMILES for 2-amino-5-chloro-3-methoxybenzonitrile is COc1cc(Cl)cc(C#N)c1N.
What is the InChIKey of 2-amino-5-chloro-3-methoxybenzonitrile?
The InChIKey is YRVJFPHUCOEKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3H,11H2,1H3.
What are the key properties of 2-amino-5-chloro-3-methoxybenzonitrile?
2-amino-5-chloro-3-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 2-amino-5-chloro-3-methoxybenzonitrile is sourced from PubChem (CID 70457077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).