2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide

C11H13BrN2O4 — CID 94056788

IUPAC2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
SMILESCC[C@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H13BrN2O4/c1-2-7(6-15)13-11(16)9-5-8(14(17)18)3-4-10(9)12/h3-5,7,15H,2,6H2,1H3,(H,13,16)/t7-/m1/s1
InChIKeyXCAREEFKPFAWQV-SSDOTTSWSA-N
MW317.14 g/mol
LogP1.86
Rot. Bonds5

About 2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide

2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide (PubChem CID 94056788) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
PubChem CID94056788
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
SMILESCC[C@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H13BrN2O4/c1-2-7(6-15)13-11(16)9-5-8(14(17)18)3-4-10(9)12/h3-5,7,15H,2,6H2,1H3,(H,13,16)/t7-/m1/s1
InChIKeyXCAREEFKPFAWQV-SSDOTTSWSA-N
XLogP1.86
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.86
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

2,5-dibromo-N-(1-hydroxybutan-2-yl)benzamide
CID 114371947
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
5-amino-2-bromo-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 107211516
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide
CID 103297678
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633
2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide
CID 129358451
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 113351028

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide (CID 94056788) is 2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide is CC[C@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide?
The InChIKey is XCAREEFKPFAWQV-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-2-7(6-15)13-11(16)9-5-8(14(17)18)3-4-10(9)12/h3-5,7,15H,2,6H2,1H3,(H,13,16)/t7-/m1/s1.
What are the key properties of 2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide?
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide has a molecular weight of 317.14 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 94056788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).