2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine

C13H16N6O3 — CID 95639451

IUPAC2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine
SMILESCN1C(=O)N(C)[C@@]2(O)/C(=N\N=C(N)N)c3ccccc3[C@@]12O
InChIInChI=1S/C13H16N6O3/c1-18-11(20)19(2)13(22)9(16-17-10(14)15)7-5-3-4-6-8(7)12(13,18)21/h3-6,21-22H,1-2H3,(H4,14,15,17)/b16-9-/t12-,13+/m0/s1
InChIKeyXNRCEXRQHOPNNB-AMCJRTCWSA-N
MW304.31 g/mol
LogP-1.49
Rot. Bonds1

About 2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine

2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine (PubChem CID 95639451) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine
PubChem CID95639451
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine
SMILESCN1C(=O)N(C)[C@@]2(O)/C(=N\N=C(N)N)c3ccccc3[C@@]12O
InChIInChI=1S/C13H16N6O3/c1-18-11(20)19(2)13(22)9(16-17-10(14)15)7-5-3-4-6-8(7)12(13,18)21/h3-6,21-22H,1-2H3,(H4,14,15,17)/b16-9-/t12-,13+/m0/s1
InChIKeyXNRCEXRQHOPNNB-AMCJRTCWSA-N
XLogP-1.49
TPSA140.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine?
The IUPAC name of 2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine (CID 95639451) is 2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine?
The canonical SMILES for 2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine is CN1C(=O)N(C)[C@@]2(O)/C(=N\N=C(N)N)c3ccccc3[C@@]12O.
What is the InChIKey of 2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine?
The InChIKey is XNRCEXRQHOPNNB-AMCJRTCWSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-18-11(20)19(2)13(22)9(16-17-10(14)15)7-5-3-4-6-8(7)12(13,18)21/h3-6,21-22H,1-2H3,(H4,14,15,17)/b16-9-/t12-,13+/m0/s1.
What are the key properties of 2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine?
2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine has a molecular weight of 304.31 g/mol, XLogP of -1.49, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(3aR,8bS)-3a,8b-dihydroxy-1,3-dimethyl-2-oxoindeno[1,2-d]imidazol-4-ylidene]amino]guanidine is sourced from PubChem (CID 95639451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).