ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide

C15H17NO2 — CID 142848355

IUPACethane;2-formyl-9H-benzo[7]annulene-3-carboxamide
SMILESCC.NC(=O)c1cc2c(cc1C=O)CC=CC=C2
InChIInChI=1S/C13H11NO2.C2H6/c14-13(16)12-7-10-5-3-1-2-4-9(10)6-11(12)8-15;1-2/h1-3,5-8H,4H2,(H2,14,16);1-2H3
InChIKeyLQODDQWQYLFZHK-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.75
Rot. Bonds2

About ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide

ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide (PubChem CID 142848355) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide.

Molecular Properties

Compound Nameethane;2-formyl-9H-benzo[7]annulene-3-carboxamide
PubChem CID142848355
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethane;2-formyl-9H-benzo[7]annulene-3-carboxamide
SMILESCC.NC(=O)c1cc2c(cc1C=O)CC=CC=C2
InChIInChI=1S/C13H11NO2.C2H6/c14-13(16)12-7-10-5-3-1-2-4-9(10)6-11(12)8-15;1-2/h1-3,5-8H,4H2,(H2,14,16);1-2H3
InChIKeyLQODDQWQYLFZHK-UHFFFAOYSA-N
XLogP2.75
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide?
The IUPAC name of ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide (CID 142848355) is ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide.
What is the SMILES notation for ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide?
The canonical SMILES for ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide is CC.NC(=O)c1cc2c(cc1C=O)CC=CC=C2.
What is the InChIKey of ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide?
The InChIKey is LQODDQWQYLFZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C2H6/c14-13(16)12-7-10-5-3-1-2-4-9(10)6-11(12)8-15;1-2/h1-3,5-8H,4H2,(H2,14,16);1-2H3.
What are the key properties of ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide?
ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide has a molecular weight of 243.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-formyl-9H-benzo[7]annulene-3-carboxamide is sourced from PubChem (CID 142848355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).