N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide

C14H18N2O5 — CID 103846992

IUPACN-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide
SMILESCC1(C)CC(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)CCO1
InChIInChI=1S/C14H18N2O5/c1-14(2)8-10(5-6-21-14)15-13(18)9-3-4-11(16(19)20)12(17)7-9/h3-4,7,10,17H,5-6,8H2,1-2H3,(H,15,18)
InChIKeyMDUAQYGAYNBOHA-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.99
Rot. Bonds3

About N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide

N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide (PubChem CID 103846992) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide
PubChem CID103846992
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC NameN-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide
SMILESCC1(C)CC(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)CCO1
InChIInChI=1S/C14H18N2O5/c1-14(2)8-10(5-6-21-14)15-13(18)9-3-4-11(16(19)20)12(17)7-9/h3-4,7,10,17H,5-6,8H2,1-2H3,(H,15,18)
InChIKeyMDUAQYGAYNBOHA-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'}

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Related Compounds

N-(4,4-dimethylcyclohexyl)-3-hydroxy-4-nitrobenzamide
CID 103711757
N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide
CID 102553904
2-chloro-N-[(4R)-2,2-dimethyloxan-4-yl]-4-methyl-5-nitrobenzamide
CID 125144663
2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide
CID 124595499
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide
CID 102554705
2-amino-N-(2,2-dimethyloxan-4-yl)-5-hydroxybenzamide
CID 107075856
N-(2,2-dimethyloxan-4-yl)-4-hydroxy-2-methylbenzamide
CID 103867319
3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide
CID 115563924
N-(2,2-dimethyloxan-4-yl)-4-(ethylamino)benzamide
CID 83039025
3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
CID 83033483
1-acetyl-N-(2,2-dimethyloxan-4-yl)-2,3-dihydroindole-5-carboxamide
CID 146083815
N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide
CID 71754454

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide (CID 103846992) is N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide is CC1(C)CC(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide?
The InChIKey is MDUAQYGAYNBOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2)8-10(5-6-21-14)15-13(18)9-3-4-11(16(19)20)12(17)7-9/h3-4,7,10,17H,5-6,8H2,1-2H3,(H,15,18).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide?
N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-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)-3-hydroxy-4-nitrobenzamide is sourced from PubChem (CID 103846992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).