N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide

C17H14N2O4 — CID 296375

IUPACN-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)NC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChIInChI=1S/C17H14N2O4/c1-12(20)18-15-7-2-13(3-8-15)4-11-17(21)14-5-9-16(10-6-14)19(22)23/h2-11H,1H3,(H,18,20)
InChIKeyJGIAYVYSCKASJR-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.70
Rot. Bonds4

About N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 296375) has the molecular formula C17H14N2O4 and a molecular weight of 310.30 g/mol. Its IUPAC name is N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID296375
Molecular FormulaC17H14N2O4
Molecular Weight310.30 g/mol
Exact Mass310.10
IUPAC NameN-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)NC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChIInChI=1S/C17H14N2O4/c1-12(20)18-15-7-2-13(3-8-15)4-11-17(21)14-5-9-16(10-6-14)19(22)23/h2-11H,1H3,(H,18,20)
InChIKeyJGIAYVYSCKASJR-UHFFFAOYSA-N
XLogP2.70
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity467

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Trichostatin A
CID 444732
Tacedinaline
CID 2746
Ar-42
CID 6918848
Benzamide, N-(3-nitrophenyl)-
CID 78503
4'-Methylbenzanilide
CID 68497
4-Nitrobenzil
CID 283893
1,2-Bis(4-nitrophenyl)ethane-1,2-dione
CID 1812008
SK-7041
CID 6918714
N-[4-(1-oxopropyl)phenyl]acetamide
CID 85655
(-)-Trichostatin A
CID 13507024
3-Oxo-3-phenylpropionanilide
CID 70398
N-(p-acetylphenyl)acetamide
CID 75937

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide (CID 296375) is N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)NC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-].
What is the InChIKey of N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is JGIAYVYSCKASJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-12(20)18-15-7-2-13(3-8-15)4-11-17(21)14-5-9-16(10-6-14)19(22)23/h2-11H,1H3,(H,18,20).
What are the key properties of N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide?
N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 310.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 296375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).