N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide

C13H16N2O4 — CID 66004258

IUPACN-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC2CC(O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-8-4-10(2-3-12(8)15(18)19)13(17)14-7-9-5-11(16)6-9/h2-4,9,11,16H,5-7H2,1H3,(H,14,17)
InChIKeyACZDACUOCPLOBT-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.40
Rot. Bonds4

About N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide

N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide (PubChem CID 66004258) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
PubChem CID66004258
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC2CC(O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-8-4-10(2-3-12(8)15(18)19)13(17)14-7-9-5-11(16)6-9/h2-4,9,11,16H,5-7H2,1H3,(H,14,17)
InChIKeyACZDACUOCPLOBT-UHFFFAOYSA-N
XLogP1.40
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.40
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-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
CID 106126889
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 16895526
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide
CID 5219385
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-(cyclohexylmethyl)-3-hydroxy-4-nitrobenzamide
CID 17409199
4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 106120935
4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111460227
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-(4-aminocyclohexyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119476972

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide (CID 66004258) is N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC2CC(O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide?
The InChIKey is ACZDACUOCPLOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-4-10(2-3-12(8)15(18)19)13(17)14-7-9-5-11(16)6-9/h2-4,9,11,16H,5-7H2,1H3,(H,14,17).
What are the key properties of N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide?
N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide has a molecular weight of 264.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 66004258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).