4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide

C11H10N2O5 — CID 170798796

IUPAC4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide
SMILESNC(=O)CC=Cc1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O5/c12-10(15)3-1-2-7-4-8(6-14)11(16)9(5-7)13(17)18/h1-2,4-6,16H,3H2,(H2,12,15)
InChIKeyPBKYMVAYBJFZSM-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.00
Rot. Bonds5

About 4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide

4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide (PubChem CID 170798796) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide.

Molecular Properties

Compound Name4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide
PubChem CID170798796
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide
SMILESNC(=O)CC=Cc1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O5/c12-10(15)3-1-2-7-4-8(6-14)11(16)9(5-7)13(17)18/h1-2,4-6,16H,3H2,(H2,12,15)
InChIKeyPBKYMVAYBJFZSM-UHFFFAOYSA-N
XLogP1.00
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate
CID 169479660
tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170491352
4-(3,5-difluoro-4-nitrophenyl)but-3-enamide
CID 170798572
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide
CID 170798570
ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170796810
(3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate
CID 19930653
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077
2-nitro-4-(4-oxobut-1-enyl)benzaldehyde
CID 170482531
2-(4-formyl-2-nitrophenyl)acetamide
CID 87921397
4-(2,6-dichloro-4-pyridinyl)but-3-enamide
CID 170798983
4-(3-formyl-4-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901883
4-(4-bromobut-1-enyl)-2-fluoro-6-nitrophenol
CID 170498109

Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide?
The IUPAC name of 4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide (CID 170798796) is 4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide.
What is the SMILES notation for 4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide?
The canonical SMILES for 4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide is NC(=O)CC=Cc1cc(C=O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide?
The InChIKey is PBKYMVAYBJFZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c12-10(15)3-1-2-7-4-8(6-14)11(16)9(5-7)13(17)18/h1-2,4-6,16H,3H2,(H2,12,15).
What are the key properties of 4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide?
4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide has a molecular weight of 250.21 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide is sourced from PubChem (CID 170798796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).