N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide

C14H18N2O5 — CID 106297438

IUPACN-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NC2(CO)CCOCC2)c1
InChIInChI=1S/C14H18N2O5/c1-10-2-3-12(16(19)20)11(8-10)13(18)15-14(9-17)4-6-21-7-5-14/h2-3,8,17H,4-7,9H2,1H3,(H,15,18)
InChIKeyOGSZQMHNPDLEEE-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.17
Rot. Bonds4

About N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide

N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide (PubChem CID 106297438) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide
PubChem CID106297438
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC NameN-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NC2(CO)CCOCC2)c1
InChIInChI=1S/C14H18N2O5/c1-10-2-3-12(16(19)20)11(8-10)13(18)15-14(9-17)4-6-21-7-5-14/h2-3,8,17H,4-7,9H2,1H3,(H,15,18)
InChIKeyOGSZQMHNPDLEEE-UHFFFAOYSA-N
XLogP1.17
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.17
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

2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide
CID 114311439
N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-1-benzofuran-2-carboxamide
CID 103954201
N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
CID 114170560
2,5-dihydroxy-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106297310
N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylpyridine-3-carboxamide
CID 106297411
N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzamide
CID 103954290
[4-[(6-methyl-3-nitro-2-pyridinyl)amino]oxan-4-yl]methanol
CID 106299450
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide
CID 104630621
2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296686
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
2-fluoro-N-[1-(hydroxymethyl)cyclopentyl]-5-methylbenzamide
CID 62519508

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide?
The IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide (CID 106297438) is N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NC2(CO)CCOCC2)c1.
What is the InChIKey of N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide?
The InChIKey is OGSZQMHNPDLEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10-2-3-12(16(19)20)11(8-10)13(18)15-14(9-17)4-6-21-7-5-14/h2-3,8,17H,4-7,9H2,1H3,(H,15,18).
What are the key properties of N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide?
N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide has a molecular weight of 294.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 106297438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).