(3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid

C14H17NO2 — CID 155722402

IUPAC(3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid
SMILESCC/C=C1/C=C(C(=O)O)C=C/C1=N\C=C(C)C
InChIInChI=1S/C14H17NO2/c1-4-5-11-8-12(14(16)17)6-7-13(11)15-9-10(2)3/h5-9H,4H2,1-3H3,(H,16,17)/b11-5-,15-13+
InChIKeyNWCFJXHSMRIQRL-JSYAVDNYSA-N
MW231.29 g/mol
LogP3.27
Rot. Bonds3

About (3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid

(3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 155722402) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid
PubChem CID155722402
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid
SMILESCC/C=C1/C=C(C(=O)O)C=C/C1=N\C=C(C)C
InChIInChI=1S/C14H17NO2/c1-4-5-11-8-12(14(16)17)6-7-13(11)15-9-10(2)3/h5-9H,4H2,1-3H3,(H,16,17)/b11-5-,15-13+
InChIKeyNWCFJXHSMRIQRL-JSYAVDNYSA-N
XLogP3.27
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of (3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid (CID 155722402) is (3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for (3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid is CC/C=C1/C=C(C(=O)O)C=C/C1=N\C=C(C)C.
What is the InChIKey of (3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is NWCFJXHSMRIQRL-JSYAVDNYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-5-11-8-12(14(16)17)6-7-13(11)15-9-10(2)3/h5-9H,4H2,1-3H3,(H,16,17)/b11-5-,15-13+.
What are the key properties of (3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid?
(3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 155722402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).