(5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone

C13H15N3O3 — CID 62159561

IUPAC(5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
SMILESNc1ccc([N+](=O)[O-])c(C(=O)N2CC3CCC2C3)c1
InChIInChI=1S/C13H15N3O3/c14-9-2-4-12(16(18)19)11(6-9)13(17)15-7-8-1-3-10(15)5-8/h2,4,6,8,10H,1,3,5,7,14H2
InChIKeyMWKKPGFZBTYFSB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.80
Rot. Bonds2

About (5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone

(5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 62159561) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
PubChem CID62159561
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
SMILESNc1ccc([N+](=O)[O-])c(C(=O)N2CC3CCC2C3)c1
InChIInChI=1S/C13H15N3O3/c14-9-2-4-12(16(18)19)11(6-9)13(17)15-7-8-1-3-10(15)5-8/h2,4,6,8,10H,1,3,5,7,14H2
InChIKeyMWKKPGFZBTYFSB-UHFFFAOYSA-N
XLogP1.80
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-amino-4-fluoro-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159896
2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone
CID 62174045
2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 115736182
2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
CID 112576363
2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone
CID 62174221
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone
CID 62160054
(1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 98342299
(2-amino-3-pyridinyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159557
(5-amino-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 62161116
2-azabicyclo[2.2.1]heptan-2-yl-(2-hydroxy-4-methylphenyl)methanone
CID 61072122
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
5-amino-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 62160146

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The IUPAC name of (5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone (CID 62159561) is (5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone.
What is the SMILES notation for (5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The canonical SMILES for (5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone is Nc1ccc([N+](=O)[O-])c(C(=O)N2CC3CCC2C3)c1.
What is the InChIKey of (5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The InChIKey is MWKKPGFZBTYFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-9-2-4-12(16(18)19)11(6-9)13(17)15-7-8-1-3-10(15)5-8/h2,4,6,8,10H,1,3,5,7,14H2.
What are the key properties of (5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
(5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 261.28 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 62159561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).