3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide

C12H14Cl2N2O3 — CID 43377659

IUPAC3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C12H14Cl2N2O3/c1-4-15(7(2)3)12(17)8-5-9(13)11(14)10(6-8)16(18)19/h5-7H,4H2,1-3H3
InChIKeyPIOASFDBUCRHFX-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.77
Rot. Bonds4

About 3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide

3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide (PubChem CID 43377659) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
PubChem CID43377659
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C12H14Cl2N2O3/c1-4-15(7(2)3)12(17)8-5-9(13)11(14)10(6-8)16(18)19/h5-7H,4H2,1-3H3
InChIKeyPIOASFDBUCRHFX-UHFFFAOYSA-N
XLogP3.77
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide
CID 43215514
3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 115636278
N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide
CID 4089041
3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79389561
3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide
CID 81059626
3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62241877
4-chloro-N,N-diethyl-3-nitro-5-sulfamoylbenzamide
CID 65373222
3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 115649173
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
3-chloro-N-ethyl-4-hydroxy-N-propan-2-ylbenzamide
CID 43266072
3,4-dichloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 43216446

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide (CID 43377659) is 3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide?
The InChIKey is PIOASFDBUCRHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-4-15(7(2)3)12(17)8-5-9(13)11(14)10(6-8)16(18)19/h5-7H,4H2,1-3H3.
What are the key properties of 3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide?
3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide has a molecular weight of 305.16 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 43377659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).