5-[4-(methylamino)but-1-enyl]-2-nitrophenol

C11H14N2O3 — CID 170496213

IUPAC5-[4-(methylamino)but-1-enyl]-2-nitrophenol
SMILESCNCCC=Cc1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C11H14N2O3/c1-12-7-3-2-4-9-5-6-10(13(15)16)11(14)8-9/h2,4-6,8,12,14H,3,7H2,1H3
InChIKeyIXQNSQKPTOKREI-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.92
Rot. Bonds5

About 5-[4-(methylamino)but-1-enyl]-2-nitrophenol

5-[4-(methylamino)but-1-enyl]-2-nitrophenol (PubChem CID 170496213) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-[4-(methylamino)but-1-enyl]-2-nitrophenol.

Molecular Properties

Compound Name5-[4-(methylamino)but-1-enyl]-2-nitrophenol
PubChem CID170496213
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name5-[4-(methylamino)but-1-enyl]-2-nitrophenol
SMILESCNCCC=Cc1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C11H14N2O3/c1-12-7-3-2-4-9-5-6-10(13(15)16)11(14)8-9/h2,4-6,8,12,14H,3,7H2,1H3
InChIKeyIXQNSQKPTOKREI-UHFFFAOYSA-N
XLogP1.92
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[4-(methylamino)but-1-enyl]-2-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromobut-1-enyl)-2-nitrophenol
CID 170497905
4-(3-hydroxy-4-nitrophenyl)but-3-enal
CID 170482322
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424
5-(3-chloroprop-1-enyl)-2-nitrophenol
CID 169477764
N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
CID 170496101
3-[4-(methylamino)but-1-enyl]-4-nitroaniline
CID 170496098
2-bromo-4-[4-(methylamino)but-1-enyl]phenol
CID 170496795
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
CID 170492724
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
N-[4-(3-formyl-4-nitrophenyl)but-3-enyl]acetamide
CID 170489356
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602

Frequently Asked Questions

What is the IUPAC name of 5-[4-(methylamino)but-1-enyl]-2-nitrophenol?
The IUPAC name of 5-[4-(methylamino)but-1-enyl]-2-nitrophenol (CID 170496213) is 5-[4-(methylamino)but-1-enyl]-2-nitrophenol.
What is the SMILES notation for 5-[4-(methylamino)but-1-enyl]-2-nitrophenol?
The canonical SMILES for 5-[4-(methylamino)but-1-enyl]-2-nitrophenol is CNCCC=Cc1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 5-[4-(methylamino)but-1-enyl]-2-nitrophenol?
The InChIKey is IXQNSQKPTOKREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-12-7-3-2-4-9-5-6-10(13(15)16)11(14)8-9/h2,4-6,8,12,14H,3,7H2,1H3.
What are the key properties of 5-[4-(methylamino)but-1-enyl]-2-nitrophenol?
5-[4-(methylamino)but-1-enyl]-2-nitrophenol has a molecular weight of 222.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methylamino)but-1-enyl]-2-nitrophenol is sourced from PubChem (CID 170496213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).