2-(3-aminoprop-1-enyl)-4-nitroaniline

C9H11N3O2 — CID 169463865

IUPAC2-(3-aminoprop-1-enyl)-4-nitroaniline
SMILESNCC=Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C9H11N3O2/c10-5-1-2-7-6-8(12(13)14)3-4-9(7)11/h1-4,6H,5,10-11H2
InChIKeyVLBQUFPUMLQDAM-UHFFFAOYSA-N
MW193.21 g/mol
LogP1.15
Rot. Bonds3

About 2-(3-aminoprop-1-enyl)-4-nitroaniline

2-(3-aminoprop-1-enyl)-4-nitroaniline (PubChem CID 169463865) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-(3-aminoprop-1-enyl)-4-nitroaniline.

Molecular Properties

Compound Name2-(3-aminoprop-1-enyl)-4-nitroaniline
PubChem CID169463865
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name2-(3-aminoprop-1-enyl)-4-nitroaniline
SMILESNCC=Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C9H11N3O2/c10-5-1-2-7-6-8(12(13)14)3-4-9(7)11/h1-4,6H,5,10-11H2
InChIKeyVLBQUFPUMLQDAM-UHFFFAOYSA-N
XLogP1.15
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 51.15
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

ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488
3-(2-amino-4-nitrophenyl)prop-2-en-1-ol
CID 169453618
3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol
CID 169455511
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
3-(3-aminoprop-1-enyl)-2-nitroaniline
CID 169463868
ethane;2-methanimidoyl-4-nitroaniline
CID 168895735
2-(3-aminoprop-1-enyl)-4-(trifluoromethyl)aniline
CID 169464113
2-(3-aminoprop-1-enyl)-4-methoxyaniline
CID 169463650
2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene
CID 169477708
2-(3-bromoprop-1-enyl)-4-nitrophenol
CID 169475913
3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine
CID 169464149
2-(3-aminoprop-1-enyl)aniline
CID 67152713

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-enyl)-4-nitroaniline?
The IUPAC name of 2-(3-aminoprop-1-enyl)-4-nitroaniline (CID 169463865) is 2-(3-aminoprop-1-enyl)-4-nitroaniline.
What is the SMILES notation for 2-(3-aminoprop-1-enyl)-4-nitroaniline?
The canonical SMILES for 2-(3-aminoprop-1-enyl)-4-nitroaniline is NCC=Cc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-(3-aminoprop-1-enyl)-4-nitroaniline?
The InChIKey is VLBQUFPUMLQDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-5-1-2-7-6-8(12(13)14)3-4-9(7)11/h1-4,6H,5,10-11H2.
What are the key properties of 2-(3-aminoprop-1-enyl)-4-nitroaniline?
2-(3-aminoprop-1-enyl)-4-nitroaniline has a molecular weight of 193.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-enyl)-4-nitroaniline is sourced from PubChem (CID 169463865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).