sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide

C17H17N2NaO — CID 10401840

IUPACsodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide
SMILESC=C(C)C1C(=[N-])C2(CC)c3ccccc3C=CN2C1=O.[Na+]
InChIInChI=1S/C17H17N2O.Na/c1-4-17-13-8-6-5-7-12(13)9-10-19(17)16(20)14(11(2)3)15(17)18;/h5-10,14H,2,4H2,1,3H3;/q-1;+1
InChIKeyQRIHXEWNJTYQPL-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.33
Rot. Bonds2

About sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide

sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide (PubChem CID 10401840) has the molecular formula C17H17N2NaO and a molecular weight of 288.33 g/mol. Its IUPAC name is sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide.

Molecular Properties

Compound Namesodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide
PubChem CID10401840
Molecular FormulaC17H17N2NaO
Molecular Weight288.33 g/mol
Exact Mass288.12
IUPAC Namesodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide
SMILESC=C(C)C1C(=[N-])C2(CC)c3ccccc3C=CN2C1=O.[Na+]
InChIInChI=1S/C17H17N2O.Na/c1-4-17-13-8-6-5-7-12(13)9-10-19(17)16(20)14(11(2)3)15(17)18;/h5-10,14H,2,4H2,1,3H3;/q-1;+1
InChIKeyQRIHXEWNJTYQPL-UHFFFAOYSA-N
XLogP0.33
TPSA42.61 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide?
The IUPAC name of sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide (CID 10401840) is sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide.
What is the SMILES notation for sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide?
The canonical SMILES for sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide is C=C(C)C1C(=[N-])C2(CC)c3ccccc3C=CN2C1=O.[Na+].
What is the InChIKey of sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide?
The InChIKey is QRIHXEWNJTYQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2O.Na/c1-4-17-13-8-6-5-7-12(13)9-10-19(17)16(20)14(11(2)3)15(17)18;/h5-10,14H,2,4H2,1,3H3;/q-1;+1.
What are the key properties of sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide?
sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide has a molecular weight of 288.33 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (10b-ethyl-3-oxo-2-prop-1-en-2-ylpyrrolo[2,1-a]isoquinolin-1-ylidene)azanide is sourced from PubChem (CID 10401840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).