N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide

C12H16N2O2 — CID 122576383

IUPACN-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide
SMILES[H]/N=C/N=C1\C=C(OC)C(OC)=CC1=C(C)C
InChIInChI=1S/C12H16N2O2/c1-8(2)9-5-11(15-3)12(16-4)6-10(9)14-7-13/h5-7,13H,1-4H3/b13-7+,14-10+
InChIKeyNOMIUKKJBIEQMS-SEWRKBRGSA-N
MW220.27 g/mol
LogP2.45
Rot. Bonds3

About N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide

N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide (PubChem CID 122576383) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide.

Molecular Properties

Compound NameN-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide
PubChem CID122576383
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC NameN-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide
SMILES[H]/N=C/N=C1\C=C(OC)C(OC)=CC1=C(C)C
InChIInChI=1S/C12H16N2O2/c1-8(2)9-5-11(15-3)12(16-4)6-10(9)14-7-13/h5-7,13H,1-4H3/b13-7+,14-10+
InChIKeyNOMIUKKJBIEQMS-SEWRKBRGSA-N
XLogP2.45
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide?
The IUPAC name of N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide (CID 122576383) is N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide.
What is the SMILES notation for N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide?
The canonical SMILES for N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide is [H]/N=C/N=C1\C=C(OC)C(OC)=CC1=C(C)C.
What is the InChIKey of N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide?
The InChIKey is NOMIUKKJBIEQMS-SEWRKBRGSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(2)9-5-11(15-3)12(16-4)6-10(9)14-7-13/h5-7,13H,1-4H3/b13-7+,14-10+.
What are the key properties of N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide?
N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide has a molecular weight of 220.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)methanimidamide is sourced from PubChem (CID 122576383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).