N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide

C16H13N3O3 — CID 11822549

IUPACN-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide
SMILESN#CCCNC(=O)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13N3O3/c17-9-2-10-18-16(20)14-4-1-3-13(11-14)12-5-7-15(8-6-12)19(21)22/h1,3-8,11H,2,10H2,(H,18,20)
InChIKeyMQZQDLJWPGFCME-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.91
Rot. Bonds5

About N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide

N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide (PubChem CID 11822549) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide
PubChem CID11822549
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC NameN-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide
SMILESN#CCCNC(=O)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13N3O3/c17-9-2-10-18-16(20)14-4-1-3-13(11-14)12-5-7-15(8-6-12)19(21)22/h1,3-8,11H,2,10H2,(H,18,20)
InChIKeyMQZQDLJWPGFCME-UHFFFAOYSA-N
XLogP2.91
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 67743452
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
CID 69248758
CID 69248758
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373
3-(4-nitrophenyl)phenol
CID 15743438
N-(2-methylsulfanylethyl)-3-phenylbenzamide
CID 67213717
N-(2-cyanoethyl)-3-[1-(2,5-dichlorophenyl)-2,3-dihydroindol-6-yl]benzamide
CID 58284983
3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide
CID 42704469

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide (CID 11822549) is N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide is N#CCCNC(=O)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide?
The InChIKey is MQZQDLJWPGFCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c17-9-2-10-18-16(20)14-4-1-3-13(11-14)12-5-7-15(8-6-12)19(21)22/h1,3-8,11H,2,10H2,(H,18,20).
What are the key properties of N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide?
N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide has a molecular weight of 295.30 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide is sourced from PubChem (CID 11822549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).