2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone

C14H16FN3O3 — CID 62174221

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone
SMILESCNc1cc(C(=O)N2CC3CCC2C3)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H16FN3O3/c1-16-12-5-10(13(18(20)21)6-11(12)15)14(19)17-7-8-2-3-9(17)4-8/h5-6,8-9,16H,2-4,7H2,1H3
InChIKeyJUOJVJDHDWXOFR-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.40
Rot. Bonds3

About 2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone

2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone (PubChem CID 62174221) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone
PubChem CID62174221
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone
SMILESCNc1cc(C(=O)N2CC3CCC2C3)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H16FN3O3/c1-16-12-5-10(13(18(20)21)6-11(12)15)14(19)17-7-8-2-3-9(17)4-8/h5-6,8-9,16H,2-4,7H2,1H3
InChIKeyJUOJVJDHDWXOFR-UHFFFAOYSA-N
XLogP2.40
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
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'}

Analyze 2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,5-difluoro-4-nitrophenyl)methanone
CID 115736182
(5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159561
2-azabicyclo[2.2.1]heptan-2-yl-[5-methyl-2-(methylamino)phenyl]methanone
CID 62511342
2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone
CID 62174045
[4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103538449
N-cyclopropyl-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62168087
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
CID 112576363
N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62180358
(4,5-difluoro-2-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316286

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone (CID 62174221) is 2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone is CNc1cc(C(=O)N2CC3CCC2C3)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone?
The InChIKey is JUOJVJDHDWXOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-16-12-5-10(13(18(20)21)6-11(12)15)14(19)17-7-8-2-3-9(17)4-8/h5-6,8-9,16H,2-4,7H2,1H3.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone?
2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone has a molecular weight of 293.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone is sourced from PubChem (CID 62174221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).