2-chloro-N-ethyl-4,5-dinitrobenzamide

C9H8ClN3O5 — CID 88924576

IUPAC2-chloro-N-ethyl-4,5-dinitrobenzamide
SMILESCCNC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H8ClN3O5/c1-2-11-9(14)5-3-7(12(15)16)8(13(17)18)4-6(5)10/h3-4H,2H2,1H3,(H,11,14)
InChIKeyTYBQIGVZQFCZHJ-UHFFFAOYSA-N
MW273.63 g/mol
LogP1.91
Rot. Bonds4

About 2-chloro-N-ethyl-4,5-dinitrobenzamide

2-chloro-N-ethyl-4,5-dinitrobenzamide (PubChem CID 88924576) has the molecular formula C9H8ClN3O5 and a molecular weight of 273.63 g/mol. Its IUPAC name is 2-chloro-N-ethyl-4,5-dinitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-4,5-dinitrobenzamide
PubChem CID88924576
Molecular FormulaC9H8ClN3O5
Molecular Weight273.63 g/mol
Exact Mass273.02
IUPAC Name2-chloro-N-ethyl-4,5-dinitrobenzamide
SMILESCCNC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H8ClN3O5/c1-2-11-9(14)5-3-7(12(15)16)8(13(17)18)4-6(5)10/h3-4H,2H2,1H3,(H,11,14)
InChIKeyTYBQIGVZQFCZHJ-UHFFFAOYSA-N
XLogP1.91
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.63
LogP ≤ 51.91
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

5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
2,4-dichloro-N-ethyl-5-fluorobenzamide
CID 60664980
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
N-ethyl-2-hydrazinyl-3-nitrobenzamide
CID 112580670
5-amino-2-chloro-N-ethyl-4-(ethylamino)benzamide
CID 112756977
N-ethyl-5-nitroquinoline-4-carboxamide
CID 22083866
2-amino-N-ethyl-4-nitrobenzamide
CID 71534016
4-amino-2-chloro-N-ethylbenzamide;hydrochloride
CID 47000809
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-ethyl-2-(ethylamino)-5-nitrobenzamide
CID 55042507
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-4,5-dinitrobenzamide?
The IUPAC name of 2-chloro-N-ethyl-4,5-dinitrobenzamide (CID 88924576) is 2-chloro-N-ethyl-4,5-dinitrobenzamide.
What is the SMILES notation for 2-chloro-N-ethyl-4,5-dinitrobenzamide?
The canonical SMILES for 2-chloro-N-ethyl-4,5-dinitrobenzamide is CCNC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-4,5-dinitrobenzamide?
The InChIKey is TYBQIGVZQFCZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O5/c1-2-11-9(14)5-3-7(12(15)16)8(13(17)18)4-6(5)10/h3-4H,2H2,1H3,(H,11,14).
What are the key properties of 2-chloro-N-ethyl-4,5-dinitrobenzamide?
2-chloro-N-ethyl-4,5-dinitrobenzamide has a molecular weight of 273.63 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-4,5-dinitrobenzamide is sourced from PubChem (CID 88924576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).