2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide

C12H10F2N2O3 — CID 104581167

IUPAC2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H10F2N2O3/c1-2-3-4-5-15-12(17)8-6-10(14)11(16(18)19)7-9(8)13/h6-7H,4-5H2,1H3,(H,15,17)
InChIKeyBBUTVZKQVOMEDS-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.02
Rot. Bonds4

About 2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide

2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide (PubChem CID 104581167) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide.

Molecular Properties

Compound Name2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
PubChem CID104581167
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H10F2N2O3/c1-2-3-4-5-15-12(17)8-6-10(14)11(16(18)19)7-9(8)13/h6-7H,4-5H2,1H3,(H,15,17)
InChIKeyBBUTVZKQVOMEDS-UHFFFAOYSA-N
XLogP2.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
CID 104699391
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 104699068
2,5-difluoro-N-pent-3-ynylbenzamide
CID 115977378
2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
CID 106305789
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 104699379
N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62668298
N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide
CID 104705327
2-fluoro-4-methoxy-N-pent-3-ynylbenzamide
CID 103951557
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104583877

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide?
The IUPAC name of 2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide (CID 104581167) is 2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide.
What is the SMILES notation for 2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide?
The canonical SMILES for 2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide is CC#CCCNC(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide?
The InChIKey is BBUTVZKQVOMEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-2-3-4-5-15-12(17)8-6-10(14)11(16(18)19)7-9(8)13/h6-7H,4-5H2,1H3,(H,15,17).
What are the key properties of 2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide?
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide has a molecular weight of 268.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide is sourced from PubChem (CID 104581167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).