2-cyano-3-methyl-5-nitrobenzamide

C9H7N3O3 — CID 171028348

IUPAC2-cyano-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(N)=O)c1C#N
InChIInChI=1S/C9H7N3O3/c1-5-2-6(12(14)15)3-7(9(11)13)8(5)4-10/h2-3H,1H3,(H2,11,13)
InChIKeyRSYTWWXURONNCE-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.87
Rot. Bonds2

About 2-cyano-3-methyl-5-nitrobenzamide

2-cyano-3-methyl-5-nitrobenzamide (PubChem CID 171028348) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-cyano-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-cyano-3-methyl-5-nitrobenzamide
PubChem CID171028348
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name2-cyano-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(N)=O)c1C#N
InChIInChI=1S/C9H7N3O3/c1-5-2-6(12(14)15)3-7(9(11)13)8(5)4-10/h2-3H,1H3,(H2,11,13)
InChIKeyRSYTWWXURONNCE-UHFFFAOYSA-N
XLogP0.87
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.87
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

methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
CID 134632168
2-methoxy-6-methyl-4-nitrobenzonitrile
CID 171031476
3-carbamoyl-2-methyl-5-nitrobenzoic acid
CID 66586686
3-amino-2-methyl-5-nitrobenzamide
CID 19141
2-acetyl-6-bromo-4-nitrobenzonitrile
CID 171009606
ethyl 2-cyano-5-nitro-3-sulfanylbenzoate
CID 134641456
2-hydroxy-3-methyl-5-nitrobenzonitrile
CID 21255657
ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
CID 134650752
2-cyano-5-formyl-3-nitrobenzamide
CID 171018132
2-acetyl-6-methoxy-4-nitrobenzonitrile
CID 131302593
ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate
CID 134654943

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-methyl-5-nitrobenzamide?
The IUPAC name of 2-cyano-3-methyl-5-nitrobenzamide (CID 171028348) is 2-cyano-3-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-cyano-3-methyl-5-nitrobenzamide?
The canonical SMILES for 2-cyano-3-methyl-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(N)=O)c1C#N.
What is the InChIKey of 2-cyano-3-methyl-5-nitrobenzamide?
The InChIKey is RSYTWWXURONNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-5-2-6(12(14)15)3-7(9(11)13)8(5)4-10/h2-3H,1H3,(H2,11,13).
What are the key properties of 2-cyano-3-methyl-5-nitrobenzamide?
2-cyano-3-methyl-5-nitrobenzamide has a molecular weight of 205.17 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 171028348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).