1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid

C14H17FN2O4 — CID 64563737

IUPAC1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O4/c15-11-5-6-12(17(20)21)10(8-11)9-16-7-3-1-2-4-13(16)14(18)19/h5-6,8,13H,1-4,7,9H2,(H,18,19)
InChIKeyVDWXBXRGXIPLHQ-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.56
Rot. Bonds4

About 1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid

1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid (PubChem CID 64563737) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
PubChem CID64563737
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O4/c15-11-5-6-12(17(20)21)10(8-11)9-16-7-3-1-2-4-13(16)14(18)19/h5-6,8,13H,1-4,7,9H2,(H,18,19)
InChIKeyVDWXBXRGXIPLHQ-UHFFFAOYSA-N
XLogP2.56
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.56
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 1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid 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

1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
CID 64563952
1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906828
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 129395291

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid (CID 64563737) is 1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid?
The InChIKey is VDWXBXRGXIPLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c15-11-5-6-12(17(20)21)10(8-11)9-16-7-3-1-2-4-13(16)14(18)19/h5-6,8,13H,1-4,7,9H2,(H,18,19).
What are the key properties of 1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid?
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).