N-(2-ethylphenyl)-2,4-dinitrobenzamide

C15H13N3O5 — CID 4582085

IUPACN-(2-ethylphenyl)-2,4-dinitrobenzamide
SMILESCCc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-2-10-5-3-4-6-13(10)16-15(19)12-8-7-11(17(20)21)9-14(12)18(22)23/h3-9H,2H2,1H3,(H,16,19)
InChIKeyVJNUFBNCVNLHAD-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.32
Rot. Bonds5

About N-(2-ethylphenyl)-2,4-dinitrobenzamide

N-(2-ethylphenyl)-2,4-dinitrobenzamide (PubChem CID 4582085) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2,4-dinitrobenzamide
PubChem CID4582085
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC NameN-(2-ethylphenyl)-2,4-dinitrobenzamide
SMILESCCc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-2-10-5-3-4-6-13(10)16-15(19)12-8-7-11(17(20)21)9-14(12)18(22)23/h3-9H,2H2,1H3,(H,16,19)
InChIKeyVJNUFBNCVNLHAD-UHFFFAOYSA-N
XLogP3.32
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-N-(2-ethylphenyl)-5-nitrobenzamide
CID 62059857
N-(2-bromophenyl)-2,4-dinitrobenzamide
CID 4244481
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
CID 8839306
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
2,4-dinitro-N-(2-phenoxyphenyl)benzamide
CID 4693634
1-(2-ethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 21184795
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide
CID 1310421
N-[2-(2-amino-2-oxoethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 47037281
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-dicarboxamide
CID 4151337
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2,4-dinitrobenzamide?
The IUPAC name of N-(2-ethylphenyl)-2,4-dinitrobenzamide (CID 4582085) is N-(2-ethylphenyl)-2,4-dinitrobenzamide.
What is the SMILES notation for N-(2-ethylphenyl)-2,4-dinitrobenzamide?
The canonical SMILES for N-(2-ethylphenyl)-2,4-dinitrobenzamide is CCc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethylphenyl)-2,4-dinitrobenzamide?
The InChIKey is VJNUFBNCVNLHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-2-10-5-3-4-6-13(10)16-15(19)12-8-7-11(17(20)21)9-14(12)18(22)23/h3-9H,2H2,1H3,(H,16,19).
What are the key properties of N-(2-ethylphenyl)-2,4-dinitrobenzamide?
N-(2-ethylphenyl)-2,4-dinitrobenzamide has a molecular weight of 315.29 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2,4-dinitrobenzamide is sourced from PubChem (CID 4582085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).