3-(4-acetamido-3-nitrophenyl)prop-2-enamide

C11H11N3O4 — CID 169482609

IUPAC3-(4-acetamido-3-nitrophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c1-7(15)13-9-4-2-8(3-5-11(12)16)6-10(9)14(17)18/h2-6H,1H3,(H2,12,16)(H,13,15)
InChIKeyQAQKIDFGKPILRN-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.05
Rot. Bonds4

About 3-(4-acetamido-3-nitrophenyl)prop-2-enamide

3-(4-acetamido-3-nitrophenyl)prop-2-enamide (PubChem CID 169482609) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-(4-acetamido-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-acetamido-3-nitrophenyl)prop-2-enamide
PubChem CID169482609
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-(4-acetamido-3-nitrophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c1-7(15)13-9-4-2-8(3-5-11(12)16)6-10(9)14(17)18/h2-6H,1H3,(H2,12,16)(H,13,15)
InChIKeyQAQKIDFGKPILRN-UHFFFAOYSA-N
XLogP1.05
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
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

N-[4-[(carbamoylhydrazinylidene)methyl]-2-nitrophenyl]acetamide
CID 168533920
(E)-3-(3-hydroxy-4-nitrophenyl)prop-2-enamide
CID 21184793
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide
CID 170486190
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 6293145
(E)-3-(4-hydroxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 84552112
N-(4-methoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 2931371
3-(3-acetamidophenyl)prop-2-enamide
CID 169482180
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732
3-(3-nitrophenyl)prop-2-enamide
CID 692292
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamido-3-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(4-acetamido-3-nitrophenyl)prop-2-enamide (CID 169482609) is 3-(4-acetamido-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-acetamido-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(4-acetamido-3-nitrophenyl)prop-2-enamide is CC(=O)Nc1ccc(C=CC(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-acetamido-3-nitrophenyl)prop-2-enamide?
The InChIKey is QAQKIDFGKPILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-7(15)13-9-4-2-8(3-5-11(12)16)6-10(9)14(17)18/h2-6H,1H3,(H2,12,16)(H,13,15).
What are the key properties of 3-(4-acetamido-3-nitrophenyl)prop-2-enamide?
3-(4-acetamido-3-nitrophenyl)prop-2-enamide has a molecular weight of 249.23 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamido-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 169482609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).