7-amino-2,3-dimethyl-2H-naphthalen-1-one

C12H13NO — CID 67719065

IUPAC7-amino-2,3-dimethyl-2H-naphthalen-1-one
SMILESCC1=Cc2ccc(N)cc2C(=O)C1C
InChIInChI=1S/C12H13NO/c1-7-5-9-3-4-10(13)6-11(9)12(14)8(7)2/h3-6,8H,13H2,1-2H3
InChIKeyPWKJTVDAPXUNML-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.50
Rot. Bonds

About 7-amino-2,3-dimethyl-2H-naphthalen-1-one

7-amino-2,3-dimethyl-2H-naphthalen-1-one (PubChem CID 67719065) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 7-amino-2,3-dimethyl-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-amino-2,3-dimethyl-2H-naphthalen-1-one
PubChem CID67719065
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name7-amino-2,3-dimethyl-2H-naphthalen-1-one
SMILESCC1=Cc2ccc(N)cc2C(=O)C1C
InChIInChI=1S/C12H13NO/c1-7-5-9-3-4-10(13)6-11(9)12(14)8(7)2/h3-6,8H,13H2,1-2H3
InChIKeyPWKJTVDAPXUNML-UHFFFAOYSA-N
XLogP2.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2,3-dimethyl-2H-naphthalen-1-one?
The IUPAC name of 7-amino-2,3-dimethyl-2H-naphthalen-1-one (CID 67719065) is 7-amino-2,3-dimethyl-2H-naphthalen-1-one.
What is the SMILES notation for 7-amino-2,3-dimethyl-2H-naphthalen-1-one?
The canonical SMILES for 7-amino-2,3-dimethyl-2H-naphthalen-1-one is CC1=Cc2ccc(N)cc2C(=O)C1C.
What is the InChIKey of 7-amino-2,3-dimethyl-2H-naphthalen-1-one?
The InChIKey is PWKJTVDAPXUNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-7-5-9-3-4-10(13)6-11(9)12(14)8(7)2/h3-6,8H,13H2,1-2H3.
What are the key properties of 7-amino-2,3-dimethyl-2H-naphthalen-1-one?
7-amino-2,3-dimethyl-2H-naphthalen-1-one has a molecular weight of 187.24 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,3-dimethyl-2H-naphthalen-1-one is sourced from PubChem (CID 67719065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).