2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide

C13H14Cl2N2O4 — CID 107189551

IUPAC2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C1CCOC1
InChIInChI=1S/C13H14Cl2N2O4/c1-7(8-2-3-21-6-8)16-13(18)10-4-9(17(19)20)5-11(14)12(10)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,18)
InChIKeyWMNPRTJMGSHKBH-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.06
Rot. Bonds4

About 2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide

2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide (PubChem CID 107189551) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is 2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
PubChem CID107189551
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Name2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C1CCOC1
InChIInChI=1S/C13H14Cl2N2O4/c1-7(8-2-3-21-6-8)16-13(18)10-4-9(17(19)20)5-11(14)12(10)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,18)
InChIKeyWMNPRTJMGSHKBH-UHFFFAOYSA-N
XLogP3.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.06
H-Bond Donors ≤ 51
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

2-fluoro-3-methyl-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 103297619
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115648956
2-chloro-5-hydroxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 106502198
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115649252
5-chloro-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241572
3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 99774885
2,3-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzamide
CID 107189107
3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 103990950
2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483376
5-chloro-2-(methylamino)-N-[1-(oxolan-3-yl)ethyl]pyridine-4-carboxamide
CID 114924748
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide?
The IUPAC name of 2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide (CID 107189551) is 2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide.
What is the SMILES notation for 2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide?
The canonical SMILES for 2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide is CC(NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C1CCOC1.
What is the InChIKey of 2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide?
The InChIKey is WMNPRTJMGSHKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c1-7(8-2-3-21-6-8)16-13(18)10-4-9(17(19)20)5-11(14)12(10)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,18).
What are the key properties of 2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide?
2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide has a molecular weight of 333.17 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide is sourced from PubChem (CID 107189551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).