N-(cyanomethyl)-2-nitrobenzamide

C9H7N3O3 — CID 2227427

IUPACN-(cyanomethyl)-2-nitrobenzamide
SMILESN#CCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3/c10-5-6-11-9(13)7-3-1-2-4-8(7)12(14)15/h1-4H,6H2,(H,11,13)
InChIKeyXBKGIGDKFSKMGH-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.85
Rot. Bonds3

About N-(cyanomethyl)-2-nitrobenzamide

N-(cyanomethyl)-2-nitrobenzamide (PubChem CID 2227427) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is N-(cyanomethyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-nitrobenzamide
PubChem CID2227427
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC NameN-(cyanomethyl)-2-nitrobenzamide
SMILESN#CCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3/c10-5-6-11-9(13)7-3-1-2-4-8(7)12(14)15/h1-4H,6H2,(H,11,13)
InChIKeyXBKGIGDKFSKMGH-UHFFFAOYSA-N
XLogP0.85
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide
CID 87994306
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
CID 64991410
N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
CID 64540819

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-nitrobenzamide?
The IUPAC name of N-(cyanomethyl)-2-nitrobenzamide (CID 2227427) is N-(cyanomethyl)-2-nitrobenzamide.
What is the SMILES notation for N-(cyanomethyl)-2-nitrobenzamide?
The canonical SMILES for N-(cyanomethyl)-2-nitrobenzamide is N#CCNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(cyanomethyl)-2-nitrobenzamide?
The InChIKey is XBKGIGDKFSKMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c10-5-6-11-9(13)7-3-1-2-4-8(7)12(14)15/h1-4H,6H2,(H,11,13).
What are the key properties of N-(cyanomethyl)-2-nitrobenzamide?
N-(cyanomethyl)-2-nitrobenzamide has a molecular weight of 205.17 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-nitrobenzamide is sourced from PubChem (CID 2227427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).