4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide

C13H16N2O4 — CID 2842787

IUPAC4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9-4-5-10(7-12(9)15(17)18)13(16)14-8-11-3-2-6-19-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyQTHQJTJJXKENIK-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.81
Rot. Bonds4

About 4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide

4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 2842787) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID2842787
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9-4-5-10(7-12(9)15(17)18)13(16)14-8-11-3-2-6-19-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyQTHQJTJJXKENIK-UHFFFAOYSA-N
XLogP1.81
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
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

4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 743310
3-nitro-N-(4-{[(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)benzamide
CID 2948274
3-benzamido-N-(oxolan-2-ylmethyl)benzamide
CID 3747400
3-Nitro-4-(oxolan-2-ylmethylamino)benzamide
CID 4796042
2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 2851418
(E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5350457
N-(1-methoxypropan-2-yl)-3-nitrobenzamide
CID 2904956
4-(4-Methyl-3-nitrobenzoyl)morpholine
CID 576879
2-(4-nitrophenyl)-N-(tetrahydro-2-furanylmethyl)acetamide
CID 2874977
2-amino-N-(oxolan-2-ylmethyl)benzamide
CID 3135654
[2-Methyl-5-(morpholin-4-ylcarbonyl)-3-nitrophenyl]amine
CID 1249056
3-(dimethylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 2865212

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 2842787) is 4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide is Cc1ccc(C(=O)NCC2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is QTHQJTJJXKENIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-4-5-10(7-12(9)15(17)18)13(16)14-8-11-3-2-6-19-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,14,16).
What are the key properties of 4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 264.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 2842787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).