N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide

C14H18N2O5 — CID 102553904

IUPACN-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide
SMILESCC1(C)CC(NC(=O)c2cc([N+](=O)[O-])ccc2O)CCO1
InChIInChI=1S/C14H18N2O5/c1-14(2)8-9(5-6-21-14)15-13(18)11-7-10(16(19)20)3-4-12(11)17/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,15,18)
InChIKeyQQLMYGKCRDSRCT-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.99
Rot. Bonds3

About N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide

N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide (PubChem CID 102553904) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide
PubChem CID102553904
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC NameN-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide
SMILESCC1(C)CC(NC(=O)c2cc([N+](=O)[O-])ccc2O)CCO1
InChIInChI=1S/C14H18N2O5/c1-14(2)8-9(5-6-21-14)15-13(18)11-7-10(16(19)20)3-4-12(11)17/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,15,18)
InChIKeyQQLMYGKCRDSRCT-UHFFFAOYSA-N
XLogP1.99
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
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'}

Analyze N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide
CID 103846992
2-amino-N-(2,2-dimethyloxan-4-yl)-5-hydroxybenzamide
CID 107075856
2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide
CID 124595499
2-chloro-N-[(4R)-2,2-dimethyloxan-4-yl]-4-methyl-5-nitrobenzamide
CID 125144663
N-(2,2-dimethyloxan-4-yl)-4-hydroxy-2-methylbenzamide
CID 103867319
N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
CID 113336591
N'-acetyl-2-hydroxy-5-nitrobenzohydrazide
CID 102383620
2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide
CID 102977113
3-amino-N-(2,2-dimethyloxan-4-yl)-2-methylbenzamide
CID 83027416
2-(ethylamino)-5-nitro-N-(oxan-4-yl)benzamide
CID 62170102
N-(3,3-dimethylcyclopentyl)-2-methoxy-5-nitrobenzamide
CID 115880925
3-chloro-N-(2,2-dimethyloxan-4-yl)pyridine-4-carboxamide
CID 113336639

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide (CID 102553904) is N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide is CC1(C)CC(NC(=O)c2cc([N+](=O)[O-])ccc2O)CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide?
The InChIKey is QQLMYGKCRDSRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2)8-9(5-6-21-14)15-13(18)11-7-10(16(19)20)3-4-12(11)17/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,15,18).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide?
N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide has a molecular weight of 294.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide is sourced from PubChem (CID 102553904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).