2-[4-(methylamino)but-1-ynyl]-4-nitrophenol

C11H12N2O3 — CID 170464779

IUPAC2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
SMILESCNCCC#Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H12N2O3/c1-12-7-3-2-4-9-8-10(13(15)16)5-6-11(9)14/h5-6,8,12,14H,3,7H2,1H3
InChIKeyGDYJWBATPGNJMU-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.26
Rot. Bonds3

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

2-[4-(methylamino)but-1-ynyl]-4-nitrophenol (PubChem CID 170464779) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[4-(methylamino)but-1-ynyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
PubChem CID170464779
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
SMILESCNCCC#Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H12N2O3/c1-12-7-3-2-4-9-8-10(13(15)16)5-6-11(9)14/h5-6,8,12,14H,3,7H2,1H3
InChIKeyGDYJWBATPGNJMU-UHFFFAOYSA-N
XLogP1.26
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.26
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine
CID 170465436
4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde
CID 170464992
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-hex-1-ynyl-4-nitroaniline
CID 86100678
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 118417938
1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)but-1-ynyl]-4-nitrophenol?
The IUPAC name of 2-[4-(methylamino)but-1-ynyl]-4-nitrophenol (CID 170464779) is 2-[4-(methylamino)but-1-ynyl]-4-nitrophenol.
What is the SMILES notation for 2-[4-(methylamino)but-1-ynyl]-4-nitrophenol?
The canonical SMILES for 2-[4-(methylamino)but-1-ynyl]-4-nitrophenol is CNCCC#Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[4-(methylamino)but-1-ynyl]-4-nitrophenol?
The InChIKey is GDYJWBATPGNJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-12-7-3-2-4-9-8-10(13(15)16)5-6-11(9)14/h5-6,8,12,14H,3,7H2,1H3.
What are the key properties of 2-[4-(methylamino)but-1-ynyl]-4-nitrophenol?
2-[4-(methylamino)but-1-ynyl]-4-nitrophenol has a molecular weight of 220.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)but-1-ynyl]-4-nitrophenol is sourced from PubChem (CID 170464779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).