4-amino-3-cyano-N-methylbenzamide

C9H9N3O — CID 68880969

IUPAC4-amino-3-cyano-N-methylbenzamide
SMILESCNC(=O)c1ccc(N)c(C#N)c1
InChIInChI=1S/C9H9N3O/c1-12-9(13)6-2-3-8(11)7(4-6)5-10/h2-4H,11H2,1H3,(H,12,13)
InChIKeyNSQGQWSVLKUWBP-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.50
Rot. Bonds1

About 4-amino-3-cyano-N-methylbenzamide

4-amino-3-cyano-N-methylbenzamide (PubChem CID 68880969) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-amino-3-cyano-N-methylbenzamide.

Molecular Properties

Compound Name4-amino-3-cyano-N-methylbenzamide
PubChem CID68880969
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name4-amino-3-cyano-N-methylbenzamide
SMILESCNC(=O)c1ccc(N)c(C#N)c1
InChIInChI=1S/C9H9N3O/c1-12-9(13)6-2-3-8(11)7(4-6)5-10/h2-4H,11H2,1H3,(H,12,13)
InChIKeyNSQGQWSVLKUWBP-UHFFFAOYSA-N
XLogP0.50
TPSA78.91 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 ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide
CID 63357613
4-amino-N-methyl-3-(trifluoromethyl)benzamide
CID 62156394
2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride
CID 141379543
2-amino-5-(3-bromopropanoyl)benzonitrile
CID 118802019
4-amino-3-ethoxy-N-methylbenzamide
CID 63357452
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
CID 82999507
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
4-amino-3-[methoxy(methyl)amino]-N-methylbenzamide
CID 63357385
3-amino-4-(3-cyanophenoxy)-N-methylbenzamide
CID 78984165
3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide
CID 106914203
4-amino-3-(azocan-1-yl)-N-methylbenzamide
CID 63356679
3-amino-4-isocyano-N-methylbenzamide
CID 59226941

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-cyano-N-methylbenzamide?
The IUPAC name of 4-amino-3-cyano-N-methylbenzamide (CID 68880969) is 4-amino-3-cyano-N-methylbenzamide.
What is the SMILES notation for 4-amino-3-cyano-N-methylbenzamide?
The canonical SMILES for 4-amino-3-cyano-N-methylbenzamide is CNC(=O)c1ccc(N)c(C#N)c1.
What is the InChIKey of 4-amino-3-cyano-N-methylbenzamide?
The InChIKey is NSQGQWSVLKUWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-12-9(13)6-2-3-8(11)7(4-6)5-10/h2-4H,11H2,1H3,(H,12,13).
What are the key properties of 4-amino-3-cyano-N-methylbenzamide?
4-amino-3-cyano-N-methylbenzamide has a molecular weight of 175.19 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-cyano-N-methylbenzamide is sourced from PubChem (CID 68880969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).