7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal

C12H17NO3 — CID 54126529

IUPAC7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal
SMILESO=CCCCCCCn1c(O)c2c(c1O)C2
InChIInChI=1S/C12H17NO3/c14-7-5-3-1-2-4-6-13-11(15)9-8-10(9)12(13)16/h7,15-16H,1-6,8H2
InChIKeyNRIMZTLYFKWPNM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.95
Rot. Bonds7

About 7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal

7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal (PubChem CID 54126529) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal.

Molecular Properties

Compound Name7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal
PubChem CID54126529
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal
SMILESO=CCCCCCCn1c(O)c2c(c1O)C2
InChIInChI=1S/C12H17NO3/c14-7-5-3-1-2-4-6-13-11(15)9-8-10(9)12(13)16/h7,15-16H,1-6,8H2
InChIKeyNRIMZTLYFKWPNM-UHFFFAOYSA-N
XLogP1.95
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(7,7-Difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54434876
3-(6-Fluorohexyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54504455
3-Butyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53941778
3-Octan-2-yl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53991419
3-(2-Cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54004529
3-Octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54122678
3-[6-[Tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54138019
3-Heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54181825
3-Hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54207313
3-[2-(Cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54209033
3-Decyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54240222
3-(2-Ethylhexyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54368093

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal?
The IUPAC name of 7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal (CID 54126529) is 7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal.
What is the SMILES notation for 7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal?
The canonical SMILES for 7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal is O=CCCCCCCn1c(O)c2c(c1O)C2.
What is the InChIKey of 7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal?
The InChIKey is NRIMZTLYFKWPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-7-5-3-1-2-4-6-13-11(15)9-8-10(9)12(13)16/h7,15-16H,1-6,8H2.
What are the key properties of 7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal?
7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal has a molecular weight of 223.27 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal is sourced from PubChem (CID 54126529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).