5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline

C11H11FN2O2 — CID 106231234

IUPAC5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O2/c1-3-9(4-2)13-10-7-8(12)5-6-11(10)14(15)16/h1,5-7,9,13H,4H2,2H3
InChIKeyLXTNLBLIPVYACR-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.56
Rot. Bonds4

About 5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline

5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline (PubChem CID 106231234) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline.

Molecular Properties

Compound Name5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
PubChem CID106231234
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O2/c1-3-9(4-2)13-10-7-8(12)5-6-11(10)14(15)16/h1,5-7,9,13H,4H2,2H3
InChIKeyLXTNLBLIPVYACR-UHFFFAOYSA-N
XLogP2.56
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide
CID 106231377
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline
CID 103578140
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 113484866
5-fluoro-2-nitro-N-propylaniline
CID 50987928
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093
N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229685
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline?
The IUPAC name of 5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline (CID 106231234) is 5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline.
What is the SMILES notation for 5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline?
The canonical SMILES for 5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline is C#CC(CC)Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline?
The InChIKey is LXTNLBLIPVYACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-3-9(4-2)13-10-7-8(12)5-6-11(10)14(15)16/h1,5-7,9,13H,4H2,2H3.
What are the key properties of 5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline?
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline has a molecular weight of 222.22 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline is sourced from PubChem (CID 106231234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).