2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide

C13H13FN2O3 — CID 78970643

IUPAC2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H13FN2O3/c1-3-7-15(8-4-2)13(17)11-6-5-10(16(18)19)9-12(11)14/h1,5-6,9H,4,7-8H2,2H3
InChIKeyZETJKMURPSGLCB-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.22
Rot. Bonds5

About 2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide

2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide (PubChem CID 78970643) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide
PubChem CID78970643
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H13FN2O3/c1-3-7-15(8-4-2)13(17)11-6-5-10(16(18)19)9-12(11)14/h1,5-6,9H,4,7-8H2,2H3
InChIKeyZETJKMURPSGLCB-UHFFFAOYSA-N
XLogP2.22
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
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-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide
CID 80660162
2,4-difluoro-5-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 112696480
4-fluoro-2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 112702540
2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide
CID 78970523
3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea
CID 78969976
2-fluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-nitrobenzamide
CID 115772675
methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate
CID 61050888
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
2-fluoro-3-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 80717799
2-(dimethylamino)-5-nitro-N,N-dipropylbenzamide
CID 78798198
N-cyclopentyl-N-ethyl-2-fluoro-4-nitrobenzamide
CID 87024573
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide?
The IUPAC name of 2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide (CID 78970643) is 2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide is C#CCN(CCC)C(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide?
The InChIKey is ZETJKMURPSGLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-3-7-15(8-4-2)13(17)11-6-5-10(16(18)19)9-12(11)14/h1,5-6,9H,4,7-8H2,2H3.
What are the key properties of 2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide?
2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide has a molecular weight of 264.26 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 78970643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).