N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide

C12H14N2O4 — CID 115878142

IUPACN-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
SMILESO=C(NC1(CO)CCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c15-8-12(5-2-6-12)13-11(16)9-3-1-4-10(7-9)14(17)18/h1,3-4,7,15H,2,5-6,8H2,(H,13,16)
InChIKeyISYQWSRIJUPGOK-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.24
Rot. Bonds4

About N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide

N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide (PubChem CID 115878142) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
PubChem CID115878142
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC NameN-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
SMILESO=C(NC1(CO)CCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c15-8-12(5-2-6-12)13-11(16)9-3-1-4-10(7-9)14(17)18/h1,3-4,7,15H,2,5-6,8H2,(H,13,16)
InChIKeyISYQWSRIJUPGOK-UHFFFAOYSA-N
XLogP1.24
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.24
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

2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
3-amino-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 55081511
[1-[(3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524809
2-chloro-N-[1-(hydroxymethyl)cyclopentyl]-6-nitrobenzamide
CID 63658968
4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide
CID 62520955
N-[1-(hydroxymethyl)cyclopentyl]-2-methoxy-5-nitrobenzamide
CID 62518781
N-[1-(4-fluorophenyl)cyclopentyl]-3-nitrobenzamide
CID 51126175
1-N-[1-(hydroxymethyl)cyclopentyl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 110008531
N-[1-(hydroxymethyl)cyclopentyl]-3-methoxy-4-nitrobenzamide
CID 115970064
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-benzyl-3-nitro(11C)benzamide
CID 71606846

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide (CID 115878142) is N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide is O=C(NC1(CO)CCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide?
The InChIKey is ISYQWSRIJUPGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-8-12(5-2-6-12)13-11(16)9-3-1-4-10(7-9)14(17)18/h1,3-4,7,15H,2,5-6,8H2,(H,13,16).
What are the key properties of N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide?
N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide has a molecular weight of 250.25 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide is sourced from PubChem (CID 115878142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).