5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one

C8H9N3O — CID 142973556

IUPAC5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one
SMILESNC1=Cc2[nH]c(=O)[nH]c2C=CC1
InChIInChI=1S/C8H9N3O/c9-5-2-1-3-6-7(4-5)11-8(12)10-6/h1,3-4H,2,9H2,(H2,10,11,12)
InChIKeyBUEAHGDTDQUQLB-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.42
Rot. Bonds

About 5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one

5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one (PubChem CID 142973556) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one.

Molecular Properties

Compound Name5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one
PubChem CID142973556
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one
SMILESNC1=Cc2[nH]c(=O)[nH]c2C=CC1
InChIInChI=1S/C8H9N3O/c9-5-2-1-3-6-7(4-5)11-8(12)10-6/h1,3-4H,2,9H2,(H2,10,11,12)
InChIKeyBUEAHGDTDQUQLB-UHFFFAOYSA-N
XLogP0.42
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one?
The IUPAC name of 5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one (CID 142973556) is 5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one.
What is the SMILES notation for 5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one?
The canonical SMILES for 5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one is NC1=Cc2[nH]c(=O)[nH]c2C=CC1.
What is the InChIKey of 5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one?
The InChIKey is BUEAHGDTDQUQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c9-5-2-1-3-6-7(4-5)11-8(12)10-6/h1,3-4H,2,9H2,(H2,10,11,12).
What are the key properties of 5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one?
5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one has a molecular weight of 163.18 g/mol, XLogP of 0.42, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,6-dihydro-1H-cyclohepta[d]imidazol-2-one is sourced from PubChem (CID 142973556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).