N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide

C9H7Cl2N3O4 — CID 43216293

IUPACN-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
SMILESNC(=O)CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7Cl2N3O4/c10-5-1-4(9(16)13-3-7(12)15)2-6(8(5)11)14(17)18/h1-2H,3H2,(H2,12,15)(H,13,16)
InChIKeyCAKYQTGAUUYRLB-UHFFFAOYSA-N
MW292.08 g/mol
LogP1.12
Rot. Bonds4

About N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide

N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide (PubChem CID 43216293) has the molecular formula C9H7Cl2N3O4 and a molecular weight of 292.08 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
PubChem CID43216293
Molecular FormulaC9H7Cl2N3O4
Molecular Weight292.08 g/mol
Exact Mass290.98
IUPAC NameN-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
SMILESNC(=O)CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7Cl2N3O4/c10-5-1-4(9(16)13-3-7(12)15)2-6(8(5)11)14(17)18/h1-2H,3H2,(H2,12,15)(H,13,16)
InChIKeyCAKYQTGAUUYRLB-UHFFFAOYSA-N
XLogP1.12
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 51.12
H-Bond Donors ≤ 52
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

N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide
CID 62172404
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
CID 60654184
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 113463738
3,4-dichloro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzamide
CID 65107064
3,4-dichloro-N-[(3-methyloxetan-3-yl)methyl]-5-nitrobenzamide
CID 78956967
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide
CID 112725976
4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 10517565
3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
CID 106244981

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide (CID 43216293) is N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide is NC(=O)CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide?
The InChIKey is CAKYQTGAUUYRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3O4/c10-5-1-4(9(16)13-3-7(12)15)2-6(8(5)11)14(17)18/h1-2H,3H2,(H2,12,15)(H,13,16).
What are the key properties of N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide?
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide has a molecular weight of 292.08 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide is sourced from PubChem (CID 43216293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).