2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde

C10H8N2O4 — CID 139642532

IUPAC2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde
SMILESNCC#Cc1c([N+](=O)[O-])ccc(O)c1C=O
InChIInChI=1S/C10H8N2O4/c11-5-1-2-7-8(6-13)10(14)4-3-9(7)12(15)16/h3-4,6,14H,5,11H2
InChIKeyDWYIXWXIGAULEF-UHFFFAOYSA-N
MW220.18 g/mol
LogP0.42
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde

2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde (PubChem CID 139642532) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde
PubChem CID139642532
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde
SMILESNCC#Cc1c([N+](=O)[O-])ccc(O)c1C=O
InChIInChI=1S/C10H8N2O4/c11-5-1-2-7-8(6-13)10(14)4-3-9(7)12(15)16/h3-4,6,14H,5,11H2
InChIKeyDWYIXWXIGAULEF-UHFFFAOYSA-N
XLogP0.42
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

6-hydroxy-2-iodo-3-nitrobenzaldehyde
CID 19069473
2-chloro-3-hydroxy-6-nitrobenzaldehyde
CID 13147354
2-amino-3-hydroxy-6-nitrobenzonitrile
CID 171018562
2-formyl-6-iodo-3-nitrobenzamide
CID 171016348
4-hydroxy-3-nitrobenzaldehyde
CID 18169
2-bromo-4-nitrobenzene-1,3-diol
CID 86810433
1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509
formamide;2-nitrophenol
CID 20538790
4-(4-hydroxy-3-nitrophenyl)benzaldehyde
CID 53221610
4-formyl-3-hydroxy-5-nitrobenzoic acid
CID 176515657
6-hydroxy-3-methoxy-2-nitrobenzaldehyde
CID 44614059
5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde
CID 169485531

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde (CID 139642532) is 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde is NCC#Cc1c([N+](=O)[O-])ccc(O)c1C=O.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde?
The InChIKey is DWYIXWXIGAULEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c11-5-1-2-7-8(6-13)10(14)4-3-9(7)12(15)16/h3-4,6,14H,5,11H2.
What are the key properties of 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde?
2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde has a molecular weight of 220.18 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde is sourced from PubChem (CID 139642532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).