1,4-dimethylazepine-2-carboxamide

C9H12N2O — CID 142050806

IUPAC1,4-dimethylazepine-2-carboxamide
SMILESCC1=CC=CN(C)C(C(N)=O)=C1
InChIInChI=1S/C9H12N2O/c1-7-4-3-5-11(2)8(6-7)9(10)12/h3-6H,1-2H3,(H2,10,12)
InChIKeyNFKCWVDDDZHCFL-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.76
Rot. Bonds1

About 1,4-dimethylazepine-2-carboxamide

1,4-dimethylazepine-2-carboxamide (PubChem CID 142050806) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1,4-dimethylazepine-2-carboxamide.

Molecular Properties

Compound Name1,4-dimethylazepine-2-carboxamide
PubChem CID142050806
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1,4-dimethylazepine-2-carboxamide
SMILESCC1=CC=CN(C)C(C(N)=O)=C1
InChIInChI=1S/C9H12N2O/c1-7-4-3-5-11(2)8(6-7)9(10)12/h3-6H,1-2H3,(H2,10,12)
InChIKeyNFKCWVDDDZHCFL-UHFFFAOYSA-N
XLogP0.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylazepine-2-carboxamide?
The IUPAC name of 1,4-dimethylazepine-2-carboxamide (CID 142050806) is 1,4-dimethylazepine-2-carboxamide.
What is the SMILES notation for 1,4-dimethylazepine-2-carboxamide?
The canonical SMILES for 1,4-dimethylazepine-2-carboxamide is CC1=CC=CN(C)C(C(N)=O)=C1.
What is the InChIKey of 1,4-dimethylazepine-2-carboxamide?
The InChIKey is NFKCWVDDDZHCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-7-4-3-5-11(2)8(6-7)9(10)12/h3-6H,1-2H3,(H2,10,12).
What are the key properties of 1,4-dimethylazepine-2-carboxamide?
1,4-dimethylazepine-2-carboxamide has a molecular weight of 164.21 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylazepine-2-carboxamide is sourced from PubChem (CID 142050806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).