2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid

C16H16N2O3 — CID 101069878

IUPAC2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid
SMILESCOC1=CC(=C(C#N)C#N)C=C(C(C)C)C=C1CC(=O)O
InChIInChI=1S/C16H16N2O3/c1-10(2)11-4-12(14(8-17)9-18)6-15(21-3)13(5-11)7-16(19)20/h4-6,10H,7H2,1-3H3,(H,19,20)
InChIKeyIQERTBBLXOSHCF-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.86
Rot. Bonds4

About 2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid

2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid (PubChem CID 101069878) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid
PubChem CID101069878
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid
SMILESCOC1=CC(=C(C#N)C#N)C=C(C(C)C)C=C1CC(=O)O
InChIInChI=1S/C16H16N2O3/c1-10(2)11-4-12(14(8-17)9-18)6-15(21-3)13(5-11)7-16(19)20/h4-6,10H,7H2,1-3H3,(H,19,20)
InChIKeyIQERTBBLXOSHCF-UHFFFAOYSA-N
XLogP2.86
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid?
The IUPAC name of 2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid (CID 101069878) is 2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid?
The canonical SMILES for 2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid is COC1=CC(=C(C#N)C#N)C=C(C(C)C)C=C1CC(=O)O.
What is the InChIKey of 2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid?
The InChIKey is IQERTBBLXOSHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10(2)11-4-12(14(8-17)9-18)6-15(21-3)13(5-11)7-16(19)20/h4-6,10H,7H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid?
2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid has a molecular weight of 284.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dicyanomethylidene)-7-methoxy-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]acetic acid is sourced from PubChem (CID 101069878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).