2,5-diaminocyclohepta-1,3,6-trien-1-ol

C7H10N2O — CID 163865880

IUPAC2,5-diaminocyclohepta-1,3,6-trien-1-ol
SMILESNC1=C(O)C=CC(N)C=C1
InChIInChI=1S/C7H10N2O/c8-5-1-3-6(9)7(10)4-2-5/h1-5,10H,8-9H2
InChIKeyPGONEBHRKCXYGC-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.17
Rot. Bonds

About 2,5-diaminocyclohepta-1,3,6-trien-1-ol

2,5-diaminocyclohepta-1,3,6-trien-1-ol (PubChem CID 163865880) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 2,5-diaminocyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name2,5-diaminocyclohepta-1,3,6-trien-1-ol
PubChem CID163865880
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name2,5-diaminocyclohepta-1,3,6-trien-1-ol
SMILESNC1=C(O)C=CC(N)C=C1
InChIInChI=1S/C7H10N2O/c8-5-1-3-6(9)7(10)4-2-5/h1-5,10H,8-9H2
InChIKeyPGONEBHRKCXYGC-UHFFFAOYSA-N
XLogP0.17
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-aminocyclohexa-1,5-dien-1-ol
CID 67126355
4-Aminocyclohexa-1,5-dien-1-ol
CID 68200165
(3R)-3-aminocyclohexa-1,5-dien-1-ol
CID 89469321
4,5-Diaminocyclohexa-1,5-dien-1-ol
CID 89993193
5-Aminocyclohepta-1,4,6-trien-1-ol
CID 138741221
5-Aminocyclohepta-1,3,6-trien-1-ol
CID 141998614
6-Aminocyclohepta-1,4,6-trien-1-ol
CID 142195841
(3Z)-5-aminohepta-1,3-dien-2-ol
CID 147712752
(1E,3Z,7S,8Z,10Z)-7-aminocycloundeca-1,3,5,8,10-pentaen-1-ol
CID 163587315
3,6-Diaminocyclohexa-1,5-dien-1-ol
CID 164001826
(4S)-4-aminocyclohexa-1,5-dien-1-ol
CID 164058778
4-Aminocyclohepta-1,4,6-trien-1-ol
CID 164076489

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminocyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 2,5-diaminocyclohepta-1,3,6-trien-1-ol (CID 163865880) is 2,5-diaminocyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 2,5-diaminocyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 2,5-diaminocyclohepta-1,3,6-trien-1-ol is NC1=C(O)C=CC(N)C=C1.
What is the InChIKey of 2,5-diaminocyclohepta-1,3,6-trien-1-ol?
The InChIKey is PGONEBHRKCXYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c8-5-1-3-6(9)7(10)4-2-5/h1-5,10H,8-9H2.
What are the key properties of 2,5-diaminocyclohepta-1,3,6-trien-1-ol?
2,5-diaminocyclohepta-1,3,6-trien-1-ol has a molecular weight of 138.17 g/mol, XLogP of 0.17, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminocyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 163865880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).