4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide

C11H13BrN2O4 — CID 43419296

IUPAC4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
SMILESCCC(CO)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O4/c1-2-8(6-15)13-11(16)7-3-4-9(12)10(5-7)14(17)18/h3-5,8,15H,2,6H2,1H3,(H,13,16)
InChIKeyJIZQHCVVPBJISH-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.86
Rot. Bonds5

About 4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide

4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide (PubChem CID 43419296) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
PubChem CID43419296
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
SMILESCCC(CO)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O4/c1-2-8(6-15)13-11(16)7-3-4-9(12)10(5-7)14(17)18/h3-5,8,15H,2,6H2,1H3,(H,13,16)
InChIKeyJIZQHCVVPBJISH-UHFFFAOYSA-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

N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996
2-(4-bromo-3-nitrobenzoyl)butanoic acid
CID 174656966
4-bromo-N-(4-ethylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115666720
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
CID 113495684
4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide
CID 106285005

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide (CID 43419296) is 4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide is CCC(CO)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide?
The InChIKey is JIZQHCVVPBJISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-2-8(6-15)13-11(16)7-3-4-9(12)10(5-7)14(17)18/h3-5,8,15H,2,6H2,1H3,(H,13,16).
What are the key properties of 4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide?
4-bromo-N-(1-hydroxybutan-2-yl)-3-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 4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 43419296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).