2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine

C14H14N4 — CID 59969585

IUPAC2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine
SMILESNC(N)=NN=C1C=CC2=CC=CC3=CC=CC1C32
InChIInChI=1S/C14H14N4/c15-14(16)18-17-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8,11,13H,(H4,15,16,18)
InChIKeySHMBFJJGDSBJDI-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.41
Rot. Bonds1

About 2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine

2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine (PubChem CID 59969585) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine.

Molecular Properties

Compound Name2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine
PubChem CID59969585
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine
SMILESNC(N)=NN=C1C=CC2=CC=CC3=CC=CC1C32
InChIInChI=1S/C14H14N4/c15-14(16)18-17-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8,11,13H,(H4,15,16,18)
InChIKeySHMBFJJGDSBJDI-UHFFFAOYSA-N
XLogP1.41
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine?
The IUPAC name of 2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine (CID 59969585) is 2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine.
What is the SMILES notation for 2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine?
The canonical SMILES for 2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine is NC(N)=NN=C1C=CC2=CC=CC3=CC=CC1C32.
What is the InChIKey of 2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine?
The InChIKey is SHMBFJJGDSBJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c15-14(16)18-17-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8,11,13H,(H4,15,16,18).
What are the key properties of 2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine?
2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine has a molecular weight of 238.29 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9a,9b-dihydrophenalen-1-ylideneamino)guanidine is sourced from PubChem (CID 59969585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).