2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

C13H14N2O2 — CID 135401411

IUPAC2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\N(C)C)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O2/c1-8(14-15(2)3)11-12(16)9-6-4-5-7-10(9)13(11)17/h4-7,16H,1-3H3/b14-8+
InChIKeyHQJDVAZXZKHTCB-RIYZIHGNSA-N
MW230.27 g/mol
LogP2.09
Rot. Bonds2

About 2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (PubChem CID 135401411) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
PubChem CID135401411
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\N(C)C)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O2/c1-8(14-15(2)3)11-12(16)9-6-4-5-7-10(9)13(11)17/h4-7,16H,1-3H3/b14-8+
InChIKeyHQJDVAZXZKHTCB-RIYZIHGNSA-N
XLogP2.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (CID 135401411) is 2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is C/C(=N\N(C)C)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The InChIKey is HQJDVAZXZKHTCB-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8(14-15(2)3)11-12(16)9-6-4-5-7-10(9)13(11)17/h4-7,16H,1-3H3/b14-8+.
What are the key properties of 2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one has a molecular weight of 230.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135401411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).