2-(aminomethyl)-5-methyl-4-nitrobenzonitrile

C9H9N3O2 — CID 171024256

IUPAC2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
SMILESCc1cc(C#N)c(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2/c1-6-2-7(4-10)8(5-11)3-9(6)12(13)14/h2-3H,5,11H2,1H3
InChIKeySKCSQGRFSZELDX-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.23
Rot. Bonds2

About 2-(aminomethyl)-5-methyl-4-nitrobenzonitrile

2-(aminomethyl)-5-methyl-4-nitrobenzonitrile (PubChem CID 171024256) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(aminomethyl)-5-methyl-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
PubChem CID171024256
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
SMILESCc1cc(C#N)c(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2/c1-6-2-7(4-10)8(5-11)3-9(6)12(13)14/h2-3H,5,11H2,1H3
InChIKeySKCSQGRFSZELDX-UHFFFAOYSA-N
XLogP1.23
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
2-(aminomethyl)-5-bromo-4-nitrobenzonitrile
CID 171014839
4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
CID 171014883
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
(2-iodo-4-methyl-5-nitrophenyl)methanamine
CID 171018323
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015854
methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
CID 134634124
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-methyl-4-nitrobenzonitrile?
The IUPAC name of 2-(aminomethyl)-5-methyl-4-nitrobenzonitrile (CID 171024256) is 2-(aminomethyl)-5-methyl-4-nitrobenzonitrile.
What is the SMILES notation for 2-(aminomethyl)-5-methyl-4-nitrobenzonitrile?
The canonical SMILES for 2-(aminomethyl)-5-methyl-4-nitrobenzonitrile is Cc1cc(C#N)c(CN)cc1[N+](=O)[O-].
What is the InChIKey of 2-(aminomethyl)-5-methyl-4-nitrobenzonitrile?
The InChIKey is SKCSQGRFSZELDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-6-2-7(4-10)8(5-11)3-9(6)12(13)14/h2-3H,5,11H2,1H3.
What are the key properties of 2-(aminomethyl)-5-methyl-4-nitrobenzonitrile?
2-(aminomethyl)-5-methyl-4-nitrobenzonitrile has a molecular weight of 191.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-methyl-4-nitrobenzonitrile is sourced from PubChem (CID 171024256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).