4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride

C12H15BrClN3O4 — CID 120948188

IUPAC4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4.ClH/c13-8-1-2-9(10(3-8)16(19)20)12(18)15-5-7-4-14-6-11(7)17;/h1-3,7,11,14,17H,4-6H2,(H,15,18);1H
InChIKeyGAUOYXRGHCVICE-UHFFFAOYSA-N
MW380.63 g/mol
LogP1.09
Rot. Bonds4

About 4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride

4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride (PubChem CID 120948188) has the molecular formula C12H15BrClN3O4 and a molecular weight of 380.63 g/mol. Its IUPAC name is 4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride
PubChem CID120948188
Molecular FormulaC12H15BrClN3O4
Molecular Weight380.63 g/mol
Exact Mass378.99
IUPAC Name4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4.ClH/c13-8-1-2-9(10(3-8)16(19)20)12(18)15-5-7-4-14-6-11(7)17;/h1-3,7,11,14,17H,4-6H2,(H,15,18);1H
InChIKeyGAUOYXRGHCVICE-UHFFFAOYSA-N
XLogP1.09
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.63
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
CID 120947856
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 120947759
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride
CID 120944879
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-nitrofuran-2-carboxamide
CID 120943472
4-chloro-2-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120945409
4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide
CID 111859455
4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide
CID 14458994
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-iodobenzamide;hydrochloride
CID 120946362
2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120946560
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide
CID 111859448

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride?
The IUPAC name of 4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride (CID 120948188) is 4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride is Cl.O=C(NCC1CNCC1O)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride?
The InChIKey is GAUOYXRGHCVICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4.ClH/c13-8-1-2-9(10(3-8)16(19)20)12(18)15-5-7-4-14-6-11(7)17;/h1-3,7,11,14,17H,4-6H2,(H,15,18);1H.
What are the key properties of 4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride?
4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride has a molecular weight of 380.63 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120948188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).