[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate

C16H15NO4 — CID 56627338

IUPAC[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate
SMILESO=C(ON=C1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIInChI=1S/C16H15NO4/c18-14-11-8-4-5-9-12(11)15(19)13(14)17-21-16(20)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyVMPRRPOPWQFNFF-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.16
Rot. Bonds2

About [(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate

[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate (PubChem CID 56627338) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate
PubChem CID56627338
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate
SMILESO=C(ON=C1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIInChI=1S/C16H15NO4/c18-14-11-8-4-5-9-12(11)15(19)13(14)17-21-16(20)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyVMPRRPOPWQFNFF-UHFFFAOYSA-N
XLogP2.16
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 [(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate?
The IUPAC name of [(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate (CID 56627338) is [(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate.
What is the SMILES notation for [(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate?
The canonical SMILES for [(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate is O=C(ON=C1C(=O)C2CCCCC2C1=O)c1ccccc1.
What is the InChIKey of [(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate?
The InChIKey is VMPRRPOPWQFNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-14-11-8-4-5-9-12(11)15(19)13(14)17-21-16(20)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2.
What are the key properties of [(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate?
[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate has a molecular weight of 285.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino] benzoate is sourced from PubChem (CID 56627338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).