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

C13H17N3O4 — CID 82995593

IUPAC3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide
SMILESCN(CC1CC(O)C1)c1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-15(7-8-4-10(17)5-8)12-6-9(13(14)18)2-3-11(12)16(19)20/h2-3,6,8,10,17H,4-5,7H2,1H3,(H2,14,18)
InChIKeyXDMXRZOHJZIQMX-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.90
Rot. Bonds5

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

3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide (PubChem CID 82995593) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide
PubChem CID82995593
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide
SMILESCN(CC1CC(O)C1)c1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-15(7-8-4-10(17)5-8)12-6-9(13(14)18)2-3-11(12)16(19)20/h2-3,6,8,10,17H,4-5,7H2,1H3,(H2,14,18)
InChIKeyXDMXRZOHJZIQMX-UHFFFAOYSA-N
XLogP0.90
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.90
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-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid
CID 104700028
4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
CID 99637269
2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid
CID 82995269
2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
CID 82991425
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 104839073
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
CID 103703416
4-ethyl-3-nitrobenzamide
CID 57169483
3-ethyl-4-nitrobenzamide
CID 67525718
N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
CID 66004258

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide?
The IUPAC name of 3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide (CID 82995593) is 3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide?
The canonical SMILES for 3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide is CN(CC1CC(O)C1)c1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide?
The InChIKey is XDMXRZOHJZIQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15(7-8-4-10(17)5-8)12-6-9(13(14)18)2-3-11(12)16(19)20/h2-3,6,8,10,17H,4-5,7H2,1H3,(H2,14,18).
What are the key properties of 3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide?
3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide is sourced from PubChem (CID 82995593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).