N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide

C15H22N2O4 — CID 111479800

IUPACN-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NCC(C)(C)CC(C)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-10-5-12(7-13(6-10)17(20)21)14(19)16-9-15(3,4)8-11(2)18/h5-7,11,18H,8-9H2,1-4H3,(H,16,19)
InChIKeyQWZJIOGBAGDTHL-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.43
Rot. Bonds6

About N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide

N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide (PubChem CID 111479800) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide
PubChem CID111479800
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NCC(C)(C)CC(C)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-10-5-12(7-13(6-10)17(20)21)14(19)16-9-15(3,4)8-11(2)18/h5-7,11,18H,8-9H2,1-4H3,(H,16,19)
InChIKeyQWZJIOGBAGDTHL-UHFFFAOYSA-N
XLogP2.43
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.43
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-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide
CID 112695764
N-[2-[(4-hydroxy-2,2-dimethylpentyl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 111480499
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide
CID 104857171
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide
CID 106156824
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-5-nitrobenzamide
CID 111425871
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
CID 111480035
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide
CID 111697440

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide (CID 111479800) is N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide is Cc1cc(C(=O)NCC(C)(C)CC(C)O)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide?
The InChIKey is QWZJIOGBAGDTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10-5-12(7-13(6-10)17(20)21)14(19)16-9-15(3,4)8-11(2)18/h5-7,11,18H,8-9H2,1-4H3,(H,16,19).
What are the key properties of N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide?
N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide has a molecular weight of 294.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 111479800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).