(Z)-2,5-diimino-6-methylhept-3-enal

C8H12N2O — CID 167167313

IUPAC(Z)-2,5-diimino-6-methylhept-3-enal
SMILES[H]/N=C(C=O)/C=C\C(=N\[H])C(C)C
InChIInChI=1S/C8H12N2O/c1-6(2)8(10)4-3-7(9)5-11/h3-6,9-10H,1-2H3/b4-3-,9-7-,10-8-
InChIKeyFCVRBKSXERERNU-BDWQAMBOSA-N
MW152.20 g/mol
LogP1.44
Rot. Bonds4

About (Z)-2,5-diimino-6-methylhept-3-enal

(Z)-2,5-diimino-6-methylhept-3-enal (PubChem CID 167167313) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is (Z)-2,5-diimino-6-methylhept-3-enal.

Molecular Properties

Compound Name(Z)-2,5-diimino-6-methylhept-3-enal
PubChem CID167167313
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name(Z)-2,5-diimino-6-methylhept-3-enal
SMILES[H]/N=C(C=O)/C=C\C(=N\[H])C(C)C
InChIInChI=1S/C8H12N2O/c1-6(2)8(10)4-3-7(9)5-11/h3-6,9-10H,1-2H3/b4-3-,9-7-,10-8-
InChIKeyFCVRBKSXERERNU-BDWQAMBOSA-N
XLogP1.44
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.44
H-Bond Donors ≤ 52
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 (Z)-2,5-diimino-6-methylhept-3-enal?
The IUPAC name of (Z)-2,5-diimino-6-methylhept-3-enal (CID 167167313) is (Z)-2,5-diimino-6-methylhept-3-enal.
What is the SMILES notation for (Z)-2,5-diimino-6-methylhept-3-enal?
The canonical SMILES for (Z)-2,5-diimino-6-methylhept-3-enal is [H]/N=C(C=O)/C=C\C(=N\[H])C(C)C.
What is the InChIKey of (Z)-2,5-diimino-6-methylhept-3-enal?
The InChIKey is FCVRBKSXERERNU-BDWQAMBOSA-N. The full InChI is InChI=1S/C8H12N2O/c1-6(2)8(10)4-3-7(9)5-11/h3-6,9-10H,1-2H3/b4-3-,9-7-,10-8-.
What are the key properties of (Z)-2,5-diimino-6-methylhept-3-enal?
(Z)-2,5-diimino-6-methylhept-3-enal has a molecular weight of 152.20 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,5-diimino-6-methylhept-3-enal is sourced from PubChem (CID 167167313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).