3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide

C12H16N2O4 — CID 27556731

IUPAC3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
SMILESCC(C)CCNC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H16N2O4/c1-8(2)5-6-13-12(16)9-3-4-10(14(17)18)11(15)7-9/h3-4,7-8,15H,5-6H2,1-2H3,(H,13,16)
InChIKeyBVTVKYBUJZMRBO-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.08
Rot. Bonds5

About 3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide

3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide (PubChem CID 27556731) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
PubChem CID27556731
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
SMILESCC(C)CCNC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H16N2O4/c1-8(2)5-6-13-12(16)9-3-4-10(14(17)18)11(15)7-9/h3-4,7-8,15H,5-6H2,1-2H3,(H,13,16)
InChIKeyBVTVKYBUJZMRBO-UHFFFAOYSA-N
XLogP2.08
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.08
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-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide
CID 103846983
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
3-hydroxy-4-methoxy-N-(3-methylbutyl)benzamide
CID 79600016
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide
CID 103711997
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
CID 113237672
3-hydroxy-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103756097
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide?
The IUPAC name of 3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide (CID 27556731) is 3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide.
What is the SMILES notation for 3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide?
The canonical SMILES for 3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide is CC(C)CCNC(=O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide?
The InChIKey is BVTVKYBUJZMRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(2)5-6-13-12(16)9-3-4-10(14(17)18)11(15)7-9/h3-4,7-8,15H,5-6H2,1-2H3,(H,13,16).
What are the key properties of 3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide?
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide has a molecular weight of 252.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide is sourced from PubChem (CID 27556731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).