5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile

C14H15N3O2 — CID 177353767

IUPAC5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile
SMILESCc1ccc(NC2CCC(=O)CNC2=O)cc1C#N
InChIInChI=1S/C14H15N3O2/c1-9-2-3-11(6-10(9)7-15)17-13-5-4-12(18)8-16-14(13)19/h2-3,6,13,17H,4-5,8H2,1H3,(H,16,19)
InChIKeyXEIGMZQVLMMJDV-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.13
Rot. Bonds2

About 5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile

5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile (PubChem CID 177353767) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile
PubChem CID177353767
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile
SMILESCc1ccc(NC2CCC(=O)CNC2=O)cc1C#N
InChIInChI=1S/C14H15N3O2/c1-9-2-3-11(6-10(9)7-15)17-13-5-4-12(18)8-16-14(13)19/h2-3,6,13,17H,4-5,8H2,1H3,(H,16,19)
InChIKeyXEIGMZQVLMMJDV-UHFFFAOYSA-N
XLogP1.13
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione
CID 177355986
2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile
CID 129386263
3-[(1,2,6-trimethyl-2H-pyridin-3-yl)amino]azepane-2,6-dione
CID 177355563
N-(3-cyano-4-methylphenyl)acetamide
CID 130011949
4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
CID 62309022
3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one
CID 139010401
2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile
CID 163461308
3-(3-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313107
5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile
CID 177301092
N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
CID 125168730
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313299

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile?
The IUPAC name of 5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile (CID 177353767) is 5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile.
What is the SMILES notation for 5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile?
The canonical SMILES for 5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile is Cc1ccc(NC2CCC(=O)CNC2=O)cc1C#N.
What is the InChIKey of 5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile?
The InChIKey is XEIGMZQVLMMJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-2-3-11(6-10(9)7-15)17-13-5-4-12(18)8-16-14(13)19/h2-3,6,13,17H,4-5,8H2,1H3,(H,16,19).
What are the key properties of 5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile?
5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile is sourced from PubChem (CID 177353767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).