4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol

C9H11NO2 — CID 151084962

IUPAC4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol
SMILESCC#CNC1(O)C=CC(O)=CC1
InChIInChI=1S/C9H11NO2/c1-2-7-10-9(12)5-3-8(11)4-6-9/h3-5,10-12H,6H2,1H3
InChIKeyMKXKEHDVMHIYKI-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.65
Rot. Bonds1

About 4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol

4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol (PubChem CID 151084962) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol
PubChem CID151084962
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol
SMILESCC#CNC1(O)C=CC(O)=CC1
InChIInChI=1S/C9H11NO2/c1-2-7-10-9(12)5-3-8(11)4-6-9/h3-5,10-12H,6H2,1H3
InChIKeyMKXKEHDVMHIYKI-UHFFFAOYSA-N
XLogP0.65
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-Amino-quinol
CID 70366629
N-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)acetamide
CID 129631971
4-(Prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol
CID 150900439
(4R)-4-aminocyclohexa-1,5-diene-1,4-diol
CID 151175550
(4S)-4-aminocyclohexa-1,5-diene-1,4-diol
CID 151175551
1-(Methylamino)cyclohexa-2,4-dien-1-ol
CID 154111545

Frequently Asked Questions

What is the IUPAC name of 4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol (CID 151084962) is 4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol is CC#CNC1(O)C=CC(O)=CC1.
What is the InChIKey of 4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol?
The InChIKey is MKXKEHDVMHIYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-7-10-9(12)5-3-8(11)4-6-9/h3-5,10-12H,6H2,1H3.
What are the key properties of 4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol?
4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol has a molecular weight of 165.19 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-1-ynylamino)cyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 151084962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).