N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide

C9H16N4O — CID 90453444

IUPACN-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide
SMILES[H]/N=C/N=C(\C=C(/C)ONC)C(/C)=C/N
InChIInChI=1S/C9H16N4O/c1-7(5-10)9(13-6-11)4-8(2)14-12-3/h4-6,11-12H,10H2,1-3H3/b7-5+,8-4+,11-6+,13-9+
InChIKeyBTADWNSRFWWNAT-NZPGXVESSA-N
MW196.25 g/mol
LogP0.95
Rot. Bonds5

About N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide

N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide (PubChem CID 90453444) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide.

Molecular Properties

Compound NameN-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide
PubChem CID90453444
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC NameN-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide
SMILES[H]/N=C/N=C(\C=C(/C)ONC)C(/C)=C/N
InChIInChI=1S/C9H16N4O/c1-7(5-10)9(13-6-11)4-8(2)14-12-3/h4-6,11-12H,10H2,1-3H3/b7-5+,8-4+,11-6+,13-9+
InChIKeyBTADWNSRFWWNAT-NZPGXVESSA-N
XLogP0.95
TPSA83.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide?
The IUPAC name of N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide (CID 90453444) is N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide.
What is the SMILES notation for N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide?
The canonical SMILES for N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide is [H]/N=C/N=C(\C=C(/C)ONC)C(/C)=C/N.
What is the InChIKey of N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide?
The InChIKey is BTADWNSRFWWNAT-NZPGXVESSA-N. The full InChI is InChI=1S/C9H16N4O/c1-7(5-10)9(13-6-11)4-8(2)14-12-3/h4-6,11-12H,10H2,1-3H3/b7-5+,8-4+,11-6+,13-9+.
What are the key properties of N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide?
N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide has a molecular weight of 196.25 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,4E)-1-amino-2-methyl-5-(methylaminooxy)hexa-1,4-dien-3-ylidene]methanimidamide is sourced from PubChem (CID 90453444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).