3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide

C14H19BrN2O4 — CID 103819803

IUPAC3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide
SMILESCCCC(CCO)CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19BrN2O4/c1-2-3-10(4-5-18)9-16-14(19)11-6-12(15)8-13(7-11)17(20)21/h6-8,10,18H,2-5,9H2,1H3,(H,16,19)
InChIKeyVYHCNTAOSISKBZ-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.89
Rot. Bonds8

About 3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide

3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide (PubChem CID 103819803) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide
PubChem CID103819803
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide
SMILESCCCC(CCO)CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19BrN2O4/c1-2-3-10(4-5-18)9-16-14(19)11-6-12(15)8-13(7-11)17(20)21/h6-8,10,18H,2-5,9H2,1H3,(H,16,19)
InChIKeyVYHCNTAOSISKBZ-UHFFFAOYSA-N
XLogP2.89
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.89
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

3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
3-bromo-N-(2-chlorobutyl)-5-nitrobenzamide
CID 113492849
N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide
CID 111697440
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 103820509
N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
N-[2-(2-hydroxyethyl)pentyl]-3,5-dimethylbenzamide
CID 103722617
3,5-dibromo-N-[2-(2-bromoethyl)pentyl]benzamide
CID 114145772
3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
CID 103919327
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
CID 103725717
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 111697277
5-bromo-N-[2-(2-hydroxyethyl)pentyl]-2-methylbenzamide
CID 103725574
3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol
CID 106118614

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide (CID 103819803) is 3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide is CCCC(CCO)CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide?
The InChIKey is VYHCNTAOSISKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-2-3-10(4-5-18)9-16-14(19)11-6-12(15)8-13(7-11)17(20)21/h6-8,10,18H,2-5,9H2,1H3,(H,16,19).
What are the key properties of 3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide?
3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide has a molecular weight of 359.22 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide is sourced from PubChem (CID 103819803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).