2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide

C13H15BrN2O4 — CID 102861545

IUPAC2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])ccc1Br)N(CCO)C1CCC1
InChIInChI=1S/C13H15BrN2O4/c14-12-5-4-10(16(19)20)8-11(12)13(18)15(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7H2
InChIKeyDYCXNVZMZORQNU-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.34
Rot. Bonds5

About 2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide

2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide (PubChem CID 102861545) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
PubChem CID102861545
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])ccc1Br)N(CCO)C1CCC1
InChIInChI=1S/C13H15BrN2O4/c14-12-5-4-10(16(19)20)8-11(12)13(18)15(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7H2
InChIKeyDYCXNVZMZORQNU-UHFFFAOYSA-N
XLogP2.34
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.34
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-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102870405
2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-iodobenzamide
CID 102684421
N-cyclopropyl-2-(ethylamino)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 62178015
N-cyclobutyl-2-fluoro-N-(3-hydroxypropyl)-4-nitrobenzamide
CID 102866417
2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 62013900
N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
CID 80656420
2-amino-N-(2-cyanoethyl)-N-cyclopropyl-5-nitrobenzamide
CID 62162101
1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone
CID 102863301
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835
2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 106627285
2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63712474
2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide
CID 102872929

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide (CID 102861545) is 2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide is O=C(c1cc([N+](=O)[O-])ccc1Br)N(CCO)C1CCC1.
What is the InChIKey of 2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide?
The InChIKey is DYCXNVZMZORQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-12-5-4-10(16(19)20)8-11(12)13(18)15(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7H2.
What are the key properties of 2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide?
2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide has a molecular weight of 343.18 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide is sourced from PubChem (CID 102861545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).