(3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal

C10H13NO2 — CID 91517628

IUPAC(3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal
SMILES[H]/N=C1\C=CC(OC)C\C1=C\CC=O
InChIInChI=1S/C10H13NO2/c1-13-9-4-5-10(11)8(7-9)3-2-6-12/h3-6,9,11H,2,7H2,1H3/b8-3-,11-10+
InChIKeySILHSFMUNRCJJM-VQWHTZHVSA-N
MW179.22 g/mol
LogP1.50
Rot. Bonds3

About (3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal

(3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal (PubChem CID 91517628) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal.

Molecular Properties

Compound Name(3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal
PubChem CID91517628
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal
SMILES[H]/N=C1\C=CC(OC)C\C1=C\CC=O
InChIInChI=1S/C10H13NO2/c1-13-9-4-5-10(11)8(7-9)3-2-6-12/h3-6,9,11H,2,7H2,1H3/b8-3-,11-10+
InChIKeySILHSFMUNRCJJM-VQWHTZHVSA-N
XLogP1.50
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal?
The IUPAC name of (3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal (CID 91517628) is (3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal.
What is the SMILES notation for (3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal?
The canonical SMILES for (3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal is [H]/N=C1\C=CC(OC)C\C1=C\CC=O.
What is the InChIKey of (3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal?
The InChIKey is SILHSFMUNRCJJM-VQWHTZHVSA-N. The full InChI is InChI=1S/C10H13NO2/c1-13-9-4-5-10(11)8(7-9)3-2-6-12/h3-6,9,11H,2,7H2,1H3/b8-3-,11-10+.
What are the key properties of (3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal?
(3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal has a molecular weight of 179.22 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2-imino-5-methoxycyclohex-3-en-1-ylidene)propanal is sourced from PubChem (CID 91517628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).