N-(2-hydroxy-6-nitrophenyl)but-3-enamide

C10H10N2O4 — CID 107681224

IUPACN-(2-hydroxy-6-nitrophenyl)but-3-enamide
SMILESC=CCC(=O)Nc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-2-4-9(14)11-10-7(12(15)16)5-3-6-8(10)13/h2-3,5-6,13H,1,4H2,(H,11,14)
InChIKeyBIXBDPGFGVXCNQ-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.82
Rot. Bonds4

About N-(2-hydroxy-6-nitrophenyl)but-3-enamide

N-(2-hydroxy-6-nitrophenyl)but-3-enamide (PubChem CID 107681224) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is N-(2-hydroxy-6-nitrophenyl)but-3-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-6-nitrophenyl)but-3-enamide
PubChem CID107681224
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC NameN-(2-hydroxy-6-nitrophenyl)but-3-enamide
SMILESC=CCC(=O)Nc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-2-4-9(14)11-10-7(12(15)16)5-3-6-8(10)13/h2-3,5-6,13H,1,4H2,(H,11,14)
InChIKeyBIXBDPGFGVXCNQ-UHFFFAOYSA-N
XLogP1.82
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-Amino-3-Nitrophenol
CID 4115495
4-[(2-Hydroxyethyl)amino]-3-nitrophenol
CID 5488102
Butanamide, 2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)-
CID 5464597
1-(2-Hydroxy-4-nitrophenyl)-3-phenylurea
CID 3618472
Acetamide, N-(2-hydroxy-5-nitrophenyl)-
CID 3292867
HC Yellow No. 11
CID 12537917
N-(4-hydroxy-2-nitrophenyl)acetamide
CID 4024832
3-(2-Hydroxy-6-nitrophenylamino)-4-(phenylamino)cyclobut-3-ene-1,2-dione
CID 44439685
(Z)-3-(5-Hydroxy-2-nitro-phenylcarbamoyl)-acrylic acid
CID 5333438
(2-Amino-6-hydroxyphenyl)urea
CID 18006547
3-Amino-2-nitrophenol
CID 155424
1-(2-Hydroxy-6-nitrophenyl)-3-phenylurea
CID 44439700

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-6-nitrophenyl)but-3-enamide?
The IUPAC name of N-(2-hydroxy-6-nitrophenyl)but-3-enamide (CID 107681224) is N-(2-hydroxy-6-nitrophenyl)but-3-enamide.
What is the SMILES notation for N-(2-hydroxy-6-nitrophenyl)but-3-enamide?
The canonical SMILES for N-(2-hydroxy-6-nitrophenyl)but-3-enamide is C=CCC(=O)Nc1c(O)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-6-nitrophenyl)but-3-enamide?
The InChIKey is BIXBDPGFGVXCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-2-4-9(14)11-10-7(12(15)16)5-3-6-8(10)13/h2-3,5-6,13H,1,4H2,(H,11,14).
What are the key properties of N-(2-hydroxy-6-nitrophenyl)but-3-enamide?
N-(2-hydroxy-6-nitrophenyl)but-3-enamide has a molecular weight of 222.20 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-6-nitrophenyl)but-3-enamide is sourced from PubChem (CID 107681224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).