N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide

C14H17N3O4 — CID 66197087

IUPACN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NC2C(N)C3CCOC32)c1
InChIInChI=1S/C14H17N3O4/c1-7-2-3-10(17(19)20)9(6-7)14(18)16-12-11(15)8-4-5-21-13(8)12/h2-3,6,8,11-13H,4-5,15H2,1H3,(H,16,18)
InChIKeyOJXIFNBDFAZAAW-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.75
Rot. Bonds3

About N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide

N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide (PubChem CID 66197087) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide
PubChem CID66197087
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NC2C(N)C3CCOC32)c1
InChIInChI=1S/C14H17N3O4/c1-7-2-3-10(17(19)20)9(6-7)14(18)16-12-11(15)8-4-5-21-13(8)12/h2-3,6,8,11-13H,4-5,15H2,1H3,(H,16,18)
InChIKeyOJXIFNBDFAZAAW-UHFFFAOYSA-N
XLogP0.75
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.75
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

N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-methyl-6-nitrobenzamide
CID 66197475
N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide
CID 65460445
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-nitrofuran-2-carboxamide
CID 66197676
N-(4-aminocyclohexyl)-5-methyl-2-nitrobenzamide;hydrochloride
CID 119476368
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-bromo-2-methylbenzamide
CID 66194773
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
N-(2-amino-4-ethoxycyclobutyl)-5-methyl-2-nitrobenzamide
CID 66197030
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-hydroxy-3-methylbenzamide
CID 107672150
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-chloro-2-hydroxybenzamide
CID 66196124
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-hydroxy-4-methoxybenzamide
CID 66195157
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide
CID 66211532
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4-fluorobenzamide
CID 66195936

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide?
The IUPAC name of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide (CID 66197087) is N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NC2C(N)C3CCOC32)c1.
What is the InChIKey of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide?
The InChIKey is OJXIFNBDFAZAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-7-2-3-10(17(19)20)9(6-7)14(18)16-12-11(15)8-4-5-21-13(8)12/h2-3,6,8,11-13H,4-5,15H2,1H3,(H,16,18).
What are the key properties of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide?
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide has a molecular weight of 291.31 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 66197087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).