4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide

C14H19BrN2O4 — CID 106285005

IUPAC4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide
SMILESCCC(CC)C(O)CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19BrN2O4/c1-3-9(4-2)13(18)8-16-14(19)10-5-6-11(15)12(7-10)17(20)21/h5-7,9,13,18H,3-4,8H2,1-2H3,(H,16,19)
InChIKeyIJQPDWFHODIDLG-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.88
Rot. Bonds7

About 4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide

4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide (PubChem CID 106285005) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide
PubChem CID106285005
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide
SMILESCCC(CC)C(O)CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19BrN2O4/c1-3-9(4-2)13(18)8-16-14(19)10-5-6-11(15)12(7-10)17(20)21/h5-7,9,13,18H,3-4,8H2,1-2H3,(H,16,19)
InChIKeyIJQPDWFHODIDLG-UHFFFAOYSA-N
XLogP2.88
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.88
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-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965821
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742462
4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163264
4-bromo-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741437
6-bromo-N-(3-ethyl-2-hydroxypentyl)pyridine-3-carboxamide
CID 103719398
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
2-(4-bromo-3-nitrobenzoyl)butanoic acid
CID 174656966
4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide (CID 106285005) is 4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide is CCC(CC)C(O)CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide?
The InChIKey is IJQPDWFHODIDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-3-9(4-2)13(18)8-16-14(19)10-5-6-11(15)12(7-10)17(20)21/h5-7,9,13,18H,3-4,8H2,1-2H3,(H,16,19).
What are the key properties of 4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide?
4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide has a molecular weight of 359.22 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide is sourced from PubChem (CID 106285005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).