(E)-4-(3H-inden-1-yl)but-2-enimidamide

C13H14N2 — CID 58171204

IUPAC(E)-4-(3H-inden-1-yl)but-2-enimidamide
SMILES[H]/N=C(N)/C=C/CC1=CCc2ccccc21
InChIInChI=1S/C13H14N2/c14-13(15)7-3-5-11-9-8-10-4-1-2-6-12(10)11/h1-4,6-7,9H,5,8H2,(H3,14,15)/b7-3+
InChIKeyIRGVRBLSJBMPPF-XVNBXDOJSA-N
MW198.27 g/mol
LogP2.51
Rot. Bonds3

About (E)-4-(3H-inden-1-yl)but-2-enimidamide

(E)-4-(3H-inden-1-yl)but-2-enimidamide (PubChem CID 58171204) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (E)-4-(3H-inden-1-yl)but-2-enimidamide.

Molecular Properties

Compound Name(E)-4-(3H-inden-1-yl)but-2-enimidamide
PubChem CID58171204
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name(E)-4-(3H-inden-1-yl)but-2-enimidamide
SMILES[H]/N=C(N)/C=C/CC1=CCc2ccccc21
InChIInChI=1S/C13H14N2/c14-13(15)7-3-5-11-9-8-10-4-1-2-6-12(10)11/h1-4,6-7,9H,5,8H2,(H3,14,15)/b7-3+
InChIKeyIRGVRBLSJBMPPF-XVNBXDOJSA-N
XLogP2.51
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3H-inden-1-yl)but-2-enimidamide?
The IUPAC name of (E)-4-(3H-inden-1-yl)but-2-enimidamide (CID 58171204) is (E)-4-(3H-inden-1-yl)but-2-enimidamide.
What is the SMILES notation for (E)-4-(3H-inden-1-yl)but-2-enimidamide?
The canonical SMILES for (E)-4-(3H-inden-1-yl)but-2-enimidamide is [H]/N=C(N)/C=C/CC1=CCc2ccccc21.
What is the InChIKey of (E)-4-(3H-inden-1-yl)but-2-enimidamide?
The InChIKey is IRGVRBLSJBMPPF-XVNBXDOJSA-N. The full InChI is InChI=1S/C13H14N2/c14-13(15)7-3-5-11-9-8-10-4-1-2-6-12(10)11/h1-4,6-7,9H,5,8H2,(H3,14,15)/b7-3+.
What are the key properties of (E)-4-(3H-inden-1-yl)but-2-enimidamide?
(E)-4-(3H-inden-1-yl)but-2-enimidamide has a molecular weight of 198.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3H-inden-1-yl)but-2-enimidamide is sourced from PubChem (CID 58171204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).