2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide

C10H10ClN3O — CID 150816609

IUPAC2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCC#N)c1N
InChIInChI=1S/C10H10ClN3O/c1-6-4-7(11)5-8(9(6)13)10(15)14-3-2-12/h4-5H,3,13H2,1H3,(H,14,15)
InChIKeyKIZZAOCUTVDJGV-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.48
Rot. Bonds2

About 2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide

2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide (PubChem CID 150816609) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide.

Molecular Properties

Compound Name2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide
PubChem CID150816609
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCC#N)c1N
InChIInChI=1S/C10H10ClN3O/c1-6-4-7(11)5-8(9(6)13)10(15)14-3-2-12/h4-5H,3,13H2,1H3,(H,14,15)
InChIKeyKIZZAOCUTVDJGV-UHFFFAOYSA-N
XLogP1.48
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-chloro-N-(2-hydroxypropyl)-3-methylbenzamide
CID 69132143
2-amino-5-chloro-N-cyclopropyl-3-methylbenzamide
CID 121222069
2-amino-5-chloro-3-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
CID 59393586
4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
CID 82474476
N-(cyanomethyl)-2,3,5,6-tetramethylbenzamide
CID 82471529
2-amino-N-(cyanomethyl)-4-fluorobenzamide
CID 63110564
N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 82475079
2-amino-5-bromo-N-ethyl-3-methylbenzamide
CID 169100332
2-amino-3-chloro-5-cyano-N-ethylbenzamide
CID 130154016
2-amino-3,5-dichloro-N-(2-cyanopropan-2-yl)benzamide
CID 122583229
4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide
CID 82478635
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide?
The IUPAC name of 2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide (CID 150816609) is 2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide.
What is the SMILES notation for 2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide?
The canonical SMILES for 2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide is Cc1cc(Cl)cc(C(=O)NCC#N)c1N.
What is the InChIKey of 2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide?
The InChIKey is KIZZAOCUTVDJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-6-4-7(11)5-8(9(6)13)10(15)14-3-2-12/h4-5H,3,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide?
2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide has a molecular weight of 223.66 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide is sourced from PubChem (CID 150816609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).