(3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid

C16H18N2O5 — CID 6389169

IUPAC(3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC12CCC(C(=O)O)(C(=O)/C1=N\NC(=O)c1ccco1)C2(C)C
InChIInChI=1S/C16H18N2O5/c1-14(2)15(3)6-7-16(14,13(21)22)11(19)10(15)17-18-12(20)9-5-4-8-23-9/h4-5,8H,6-7H2,1-3H3,(H,18,20)(H,21,22)/b17-10+
InChIKeyUAWRAYLZHPCOCO-LICLKQGHSA-N
MW318.33 g/mol
LogP1.85
Rot. Bonds3

About (3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid

(3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 6389169) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is (3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID6389169
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name(3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC12CCC(C(=O)O)(C(=O)/C1=N\NC(=O)c1ccco1)C2(C)C
InChIInChI=1S/C16H18N2O5/c1-14(2)15(3)6-7-16(14,13(21)22)11(19)10(15)17-18-12(20)9-5-4-8-23-9/h4-5,8H,6-7H2,1-3H3,(H,18,20)(H,21,22)/b17-10+
InChIKeyUAWRAYLZHPCOCO-LICLKQGHSA-N
XLogP1.85
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid (CID 6389169) is (3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid is CC12CCC(C(=O)O)(C(=O)/C1=N\NC(=O)c1ccco1)C2(C)C.
What is the InChIKey of (3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is UAWRAYLZHPCOCO-LICLKQGHSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-14(2)15(3)6-7-16(14,13(21)22)11(19)10(15)17-18-12(20)9-5-4-8-23-9/h4-5,8H,6-7H2,1-3H3,(H,18,20)(H,21,22)/b17-10+.
What are the key properties of (3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
(3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 6389169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).