1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide

C16H12FN3O4 — CID 75423991

IUPAC1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(=O)n(Cc2ccc([N+](=O)[O-])cc2F)c1
InChIInChI=1S/C16H12FN3O4/c1-2-7-18-16(22)12-4-6-15(21)19(10-12)9-11-3-5-13(20(23)24)8-14(11)17/h1,3-6,8,10H,7,9H2,(H,18,22)
InChIKeyUTMWWJNZPPOJKS-UHFFFAOYSA-N
MW329.29 g/mol
LogP1.31
Rot. Bonds5

About 1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide

1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 75423991) has the molecular formula C16H12FN3O4 and a molecular weight of 329.29 g/mol. Its IUPAC name is 1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID75423991
Molecular FormulaC16H12FN3O4
Molecular Weight329.29 g/mol
Exact Mass329.08
IUPAC Name1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(=O)n(Cc2ccc([N+](=O)[O-])cc2F)c1
InChIInChI=1S/C16H12FN3O4/c1-2-7-18-16(22)12-4-6-15(21)19(10-12)9-11-3-5-13(20(23)24)8-14(11)17/h1,3-6,8,10H,7,9H2,(H,18,22)
InChIKeyUTMWWJNZPPOJKS-UHFFFAOYSA-N
XLogP1.31
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-3-[1-[(4-nitrophenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]propanamide
CID 11359066
4-Hexyl-1-[(4-nitrophenyl)methyl]pyridin-2-one
CID 121493778
3-(4-nitrophenyl)-N-(2-phenylethyl)acrylamide
CID 674235
N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)acrylamide
CID 807827
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 890666
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 890886
N-[5-(Benzyl-ethyl-amino)-pentyl]-N-[(E)-3-(4-nitro-phenyl)-acryloyl]-acetamide
CID 14985712
N-hydroxy-3-[1-[2-(4-nitrophenyl)ethyl]-6-oxo-2,3-dihydropyridin-5-yl]propanamide
CID 52940930
AG-1801
CID 681769
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118689458
2-Propenamide, 2-methyl-N-(1-methylethyl)-3-(4-nitrophenyl)-
CID 5989685
(E)-N-[5-(Benzyl-ethyl-amino)-pentyl]-3-(4-nitro-phenyl)-acrylamide
CID 14985693

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide (CID 75423991) is 1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide is C#CCNC(=O)c1ccc(=O)n(Cc2ccc([N+](=O)[O-])cc2F)c1.
What is the InChIKey of 1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is UTMWWJNZPPOJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4/c1-2-7-18-16(22)12-4-6-15(21)19(10-12)9-11-3-5-13(20(23)24)8-14(11)17/h1,3-6,8,10H,7,9H2,(H,18,22).
What are the key properties of 1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 329.29 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-nitrophenyl)methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 75423991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).