3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide

C14H19ClN2O4 — CID 104864845

IUPAC3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide
SMILESCCC(CC)(CO)CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H19ClN2O4/c1-3-14(4-2,9-18)8-16-13(19)10-5-6-12(17(20)21)11(15)7-10/h5-7,18H,3-4,8-9H2,1-2H3,(H,16,19)
InChIKeyHBATVHHILITIMF-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.78
Rot. Bonds7

About 3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide

3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide (PubChem CID 104864845) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide
PubChem CID104864845
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide
SMILESCCC(CC)(CO)CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H19ClN2O4/c1-3-14(4-2,9-18)8-16-13(19)10-5-6-12(17(20)21)11(15)7-10/h5-7,18H,3-4,8-9H2,1-2H3,(H,16,19)
InChIKeyHBATVHHILITIMF-UHFFFAOYSA-N
XLogP2.78
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.78
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

4-amino-3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzamide
CID 106249424
N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 103843606
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 106252009
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3-chloro-N-(2,3-dihydroxypropyl)-4-nitrobenzamide
CID 82780881
3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
CID 103873377
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide
CID 103873302
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]pyridine-4-carboxamide
CID 103843602

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide (CID 104864845) is 3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide is CCC(CC)(CO)CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide?
The InChIKey is HBATVHHILITIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-3-14(4-2,9-18)8-16-13(19)10-5-6-12(17(20)21)11(15)7-10/h5-7,18H,3-4,8-9H2,1-2H3,(H,16,19).
What are the key properties of 3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide?
3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide has a molecular weight of 314.77 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide is sourced from PubChem (CID 104864845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).