N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide

C13H14N2O5 — CID 170489567

IUPACN-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc([N+](=O)[O-])cc(C=O)c1O
InChIInChI=1S/C13H14N2O5/c1-9(17)14-5-3-2-4-10-6-12(15(19)20)7-11(8-16)13(10)18/h2,4,6-8,18H,3,5H2,1H3,(H,14,17)
InChIKeyDQKOBLDOMVYDBR-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.65
Rot. Bonds6

About N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide

N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide (PubChem CID 170489567) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide
PubChem CID170489567
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC NameN-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc([N+](=O)[O-])cc(C=O)c1O
InChIInChI=1S/C13H14N2O5/c1-9(17)14-5-3-2-4-10-6-12(15(19)20)7-11(8-16)13(10)18/h2,4,6-8,18H,3,5H2,1H3,(H,14,17)
InChIKeyDQKOBLDOMVYDBR-UHFFFAOYSA-N
XLogP1.65
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489364
3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde
CID 170487790
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
CID 170489087
N-[4-(3-formyl-4-nitrophenyl)but-3-enyl]acetamide
CID 170489356
N-[4-(4-formyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489361
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide
CID 170488639
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999
N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489316
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170491352
N-[3-(2-methoxy-5-nitro-3-pyridinyl)prop-2-enyl]acetamide
CID 169466073

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide (CID 170489567) is N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc([N+](=O)[O-])cc(C=O)c1O.
What is the InChIKey of N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide?
The InChIKey is DQKOBLDOMVYDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-9(17)14-5-3-2-4-10-6-12(15(19)20)7-11(8-16)13(10)18/h2,4,6-8,18H,3,5H2,1H3,(H,14,17).
What are the key properties of N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide?
N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide has a molecular weight of 278.26 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170489567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).