3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide

C12H14Cl2N2O4 — CID 106154909

IUPAC3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide
SMILESCOCC(CCCl)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14Cl2N2O4/c1-20-7-10(2-3-13)15-12(17)8-4-9(14)6-11(5-8)16(18)19/h4-6,10H,2-3,7H2,1H3,(H,15,17)
InChIKeyCNQMBEMWMFJXEX-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.62
Rot. Bonds7

About 3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide

3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide (PubChem CID 106154909) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide
PubChem CID106154909
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide
SMILESCOCC(CCCl)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14Cl2N2O4/c1-20-7-10(2-3-13)15-12(17)8-4-9(14)6-11(5-8)16(18)19/h4-6,10H,2-3,7H2,1H3,(H,15,17)
InChIKeyCNQMBEMWMFJXEX-UHFFFAOYSA-N
XLogP2.62
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 103850791
3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide
CID 106355593
3,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183248
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
CID 106184238
3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304415
N-(4-chloro-1-methoxybutan-2-yl)benzamide
CID 106154813
3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
CID 103712108
3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide
CID 78995072
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate
CID 22505894

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide (CID 106154909) is 3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide is COCC(CCCl)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide?
The InChIKey is CNQMBEMWMFJXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-20-7-10(2-3-13)15-12(17)8-4-9(14)6-11(5-8)16(18)19/h4-6,10H,2-3,7H2,1H3,(H,15,17).
What are the key properties of 3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide?
3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide has a molecular weight of 321.16 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 106154909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).