2-amino-5-cyano-3-methylbenzamide

C9H9N3O — CID 25156711

IUPAC2-amino-5-cyano-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(N)=O)c1N
InChIInChI=1S/C9H9N3O/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-3H,11H2,1H3,(H2,12,13)
InChIKeyIDTPZHAYLYZIDP-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.55
Rot. Bonds1

About 2-amino-5-cyano-3-methylbenzamide

2-amino-5-cyano-3-methylbenzamide (PubChem CID 25156711) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-amino-5-cyano-3-methylbenzamide.

Molecular Properties

Compound Name2-amino-5-cyano-3-methylbenzamide
PubChem CID25156711
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2-amino-5-cyano-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(N)=O)c1N
InChIInChI=1S/C9H9N3O/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-3H,11H2,1H3,(H2,12,13)
InChIKeyIDTPZHAYLYZIDP-UHFFFAOYSA-N
XLogP0.55
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
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-cyano-3-methylbenzamide?
The IUPAC name of 2-amino-5-cyano-3-methylbenzamide (CID 25156711) is 2-amino-5-cyano-3-methylbenzamide.
What is the SMILES notation for 2-amino-5-cyano-3-methylbenzamide?
The canonical SMILES for 2-amino-5-cyano-3-methylbenzamide is Cc1cc(C#N)cc(C(N)=O)c1N.
What is the InChIKey of 2-amino-5-cyano-3-methylbenzamide?
The InChIKey is IDTPZHAYLYZIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-3H,11H2,1H3,(H2,12,13).
What are the key properties of 2-amino-5-cyano-3-methylbenzamide?
2-amino-5-cyano-3-methylbenzamide has a molecular weight of 175.19 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-cyano-3-methylbenzamide is sourced from PubChem (CID 25156711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).