N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide

C11H13N3O3 — CID 169465811

IUPACN-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c1-8(15)13-7-3-5-9-4-2-6-10(12)11(9)14(16)17/h2-6H,7,12H2,1H3,(H,13,15)
InChIKeyJSNPRIBOYOFYAQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.33
Rot. Bonds4

About N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide

N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide (PubChem CID 169465811) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide
PubChem CID169465811
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC NameN-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c1-8(15)13-7-3-5-9-4-2-6-10(12)11(9)14(16)17/h2-6H,7,12H2,1H3,(H,13,15)
InChIKeyJSNPRIBOYOFYAQ-UHFFFAOYSA-N
XLogP1.33
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.33
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-amino-2-nitrophenyl)but-3-enamide
CID 170798265
N-[3-(2-amino-3-methylphenyl)prop-2-enyl]acetamide
CID 169465158
3-(3-aminoprop-1-enyl)-2-nitroaniline
CID 169463868
N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide
CID 169465901
N-[3-(6-amino-4-methyl-5-nitro-3-pyridinyl)prop-2-enyl]acetamide
CID 169466149
2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid
CID 169466339
benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472063
N-[3-(2,3-dichlorophenyl)prop-2-enyl]acetamide
CID 169464992
N-(3-naphthalen-1-ylprop-2-enyl)acetamide
CID 169465612
N-[3-(2-amino-3-pyridinyl)prop-2-enyl]acetamide
CID 169464873
N-[3-(2-amino-4-bromophenyl)prop-2-enyl]acetamide
CID 169466523
2-nitro-3-(2-phenylethenyl)aniline
CID 67709956

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide (CID 169465811) is N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide is CC(=O)NCC=Cc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide?
The InChIKey is JSNPRIBOYOFYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-8(15)13-7-3-5-9-4-2-6-10(12)11(9)14(16)17/h2-6H,7,12H2,1H3,(H,13,15).
What are the key properties of N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide?
N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide has a molecular weight of 235.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide is sourced from PubChem (CID 169465811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).