4-(3-amino-2-nitrophenyl)but-3-enamide

C10H11N3O3 — CID 170798265

IUPAC4-(3-amino-2-nitrophenyl)but-3-enamide
SMILESNC(=O)CC=Cc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3/c11-8-5-1-3-7(10(8)13(15)16)4-2-6-9(12)14/h1-5H,6,11H2,(H2,12,14)
InChIKeyZYOMPVJEGCBDIL-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.07
Rot. Bonds4

About 4-(3-amino-2-nitrophenyl)but-3-enamide

4-(3-amino-2-nitrophenyl)but-3-enamide (PubChem CID 170798265) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 4-(3-amino-2-nitrophenyl)but-3-enamide.

Molecular Properties

Compound Name4-(3-amino-2-nitrophenyl)but-3-enamide
PubChem CID170798265
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name4-(3-amino-2-nitrophenyl)but-3-enamide
SMILESNC(=O)CC=Cc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3/c11-8-5-1-3-7(10(8)13(15)16)4-2-6-9(12)14/h1-5H,6,11H2,(H2,12,14)
InChIKeyZYOMPVJEGCBDIL-UHFFFAOYSA-N
XLogP1.07
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-(3-fluoro-2-nitrophenyl)but-3-enamide
CID 170798325
3-(3-aminoprop-1-enyl)-2-nitroaniline
CID 169463868
N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide
CID 169465811
2-nitro-3-(2-phenylethenyl)aniline
CID 67709956
4-(2-chloro-3-hydroxyphenyl)but-3-enamide
CID 170797494
4-(3,5-difluoro-4-nitrophenyl)but-3-enamide
CID 170798572
4-(2-amino-4-chlorophenyl)but-3-enamide
CID 170797583
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
4-(4-amino-2,5-dimethylphenyl)but-3-enamide
CID 170797935
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
CID 170798557
3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid
CID 170798147
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide
CID 170798570

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-nitrophenyl)but-3-enamide?
The IUPAC name of 4-(3-amino-2-nitrophenyl)but-3-enamide (CID 170798265) is 4-(3-amino-2-nitrophenyl)but-3-enamide.
What is the SMILES notation for 4-(3-amino-2-nitrophenyl)but-3-enamide?
The canonical SMILES for 4-(3-amino-2-nitrophenyl)but-3-enamide is NC(=O)CC=Cc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-amino-2-nitrophenyl)but-3-enamide?
The InChIKey is ZYOMPVJEGCBDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c11-8-5-1-3-7(10(8)13(15)16)4-2-6-9(12)14/h1-5H,6,11H2,(H2,12,14).
What are the key properties of 4-(3-amino-2-nitrophenyl)but-3-enamide?
4-(3-amino-2-nitrophenyl)but-3-enamide has a molecular weight of 221.22 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-nitrophenyl)but-3-enamide is sourced from PubChem (CID 170798265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).