4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid

C17H20N2O2 — CID 8971356

IUPAC4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
SMILESC=C(C)[C@H]1CC=C(C)C(=NNc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H20N2O2/c1-11(2)14-5-4-12(3)16(10-14)19-18-15-8-6-13(7-9-15)17(20)21/h4,6-9,14,18H,1,5,10H2,2-3H3,(H,20,21)/t14-/m0/s1
InChIKeyYGJIBZCFMSGDCB-AWEZNQCLSA-N
MW284.36 g/mol
LogP4.09
Rot. Bonds4

About 4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid

4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid (PubChem CID 8971356) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
PubChem CID8971356
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
SMILESC=C(C)[C@H]1CC=C(C)C(=NNc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H20N2O2/c1-11(2)14-5-4-12(3)16(10-14)19-18-15-8-6-13(7-9-15)17(20)21/h4,6-9,14,18H,1,5,10H2,2-3H3,(H,20,21)/t14-/m0/s1
InChIKeyYGJIBZCFMSGDCB-AWEZNQCLSA-N
XLogP4.09
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid (CID 8971356) is 4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid is C=C(C)[C@H]1CC=C(C)C(=NNc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid?
The InChIKey is YGJIBZCFMSGDCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11(2)14-5-4-12(3)16(10-14)19-18-15-8-6-13(7-9-15)17(20)21/h4,6-9,14,18H,1,5,10H2,2-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid?
4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 8971356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).