2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide

C14H13FN4O4 — CID 168523711

IUPAC2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide
SMILESCC(=O)C=C(C)Nc1cc(F)c([N+](=O)[O-])cc1NC(=O)CC#N
InChIInChI=1S/C14H13FN4O4/c1-8(5-9(2)20)17-11-6-10(15)13(19(22)23)7-12(11)18-14(21)3-4-16/h5-7,17H,3H2,1-2H3,(H,18,21)
InChIKeyACUNMKCCZIEMPK-UHFFFAOYSA-N
MW320.28 g/mol
LogP2.49
Rot. Bonds6

About 2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide

2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide (PubChem CID 168523711) has the molecular formula C14H13FN4O4 and a molecular weight of 320.28 g/mol. Its IUPAC name is 2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide
PubChem CID168523711
Molecular FormulaC14H13FN4O4
Molecular Weight320.28 g/mol
Exact Mass320.09
IUPAC Name2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide
SMILESCC(=O)C=C(C)Nc1cc(F)c([N+](=O)[O-])cc1NC(=O)CC#N
InChIInChI=1S/C14H13FN4O4/c1-8(5-9(2)20)17-11-6-10(15)13(19(22)23)7-12(11)18-14(21)3-4-16/h5-7,17H,3H2,1-2H3,(H,18,21)
InChIKeyACUNMKCCZIEMPK-UHFFFAOYSA-N
XLogP2.49
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(5-fluoro-2-methyl-3-nitrophenyl)acetamide
CID 168523564
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
2-cyano-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 83298314
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
2-cyano-N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 168523210
2-cyano-N-(2,5-dichloro-4-nitrophenyl)acetamide
CID 168520132
2-cyano-N-(5-methoxy-2-nitrophenyl)acetamide
CID 168520140
2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide
CID 114291571
N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide
CID 168522473
N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide
CID 54925209
N-(4-bromo-2-cyano-5-fluorophenyl)-2-cyanoacetamide
CID 168523196
2-cyano-N-(2-ethyl-4-nitrophenyl)acetamide
CID 91681073

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide (CID 168523711) is 2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide is CC(=O)C=C(C)Nc1cc(F)c([N+](=O)[O-])cc1NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide?
The InChIKey is ACUNMKCCZIEMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O4/c1-8(5-9(2)20)17-11-6-10(15)13(19(22)23)7-12(11)18-14(21)3-4-16/h5-7,17H,3H2,1-2H3,(H,18,21).
What are the key properties of 2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide?
2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide has a molecular weight of 320.28 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide is sourced from PubChem (CID 168523711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).