N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide

C7H13N3O — CID 163646341

IUPACN-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide
SMILESC=C/C=C(\CC)NN(C)N=O
InChIInChI=1S/C7H13N3O/c1-4-6-7(5-2)8-10(3)9-11/h4,6,8H,1,5H2,2-3H3/b7-6+
InChIKeyIINLOVJOGQIXGT-VOTSOKGWSA-N
MW155.20 g/mol
LogP1.58
Rot. Bonds5

About N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide

N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide (PubChem CID 163646341) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide.

Molecular Properties

Compound NameN-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide
PubChem CID163646341
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC NameN-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide
SMILESC=C/C=C(\CC)NN(C)N=O
InChIInChI=1S/C7H13N3O/c1-4-6-7(5-2)8-10(3)9-11/h4,6,8H,1,5H2,2-3H3/b7-6+
InChIKeyIINLOVJOGQIXGT-VOTSOKGWSA-N
XLogP1.58
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(3Z)-hexa-3,5-dien-3-yl]hydrazine
CID 117695732
[(3Z,5Z)-hepta-3,5-dien-3-yl]hydrazine
CID 131980589
N-cyclohepta-1,3,6-trien-1-ylnitrous amide
CID 144057034
N-[(3Z)-hexa-3,5-dien-3-yl]nitrous amide
CID 146388339
6-ethyl-1H-pyridazin-2-amine
CID 150600576
1-[(3E)-hexa-3,5-dien-3-yl]-2-methylhydrazine
CID 156098122
[(3Z)-hexa-1,3-dien-2-yl]hydrazine
CID 163580594
[Cyclohexa-1,5-dien-1-yl(hydroxy)azaniumyl]-methylazanide
CID 163854229
N-[(1E,4Z,6Z)-cyclonona-1,4,6,8-tetraen-1-yl]nitrous amide
CID 163998961
1-[(3Z)-hexa-1,3-dien-2-yl]-2-methylhydrazine
CID 166780932
[(2E,4Z)-hepta-2,4-dien-2-yl]hydrazine
CID 172609166

Frequently Asked Questions

What is the IUPAC name of N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide?
The IUPAC name of N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide (CID 163646341) is N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide.
What is the SMILES notation for N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide?
The canonical SMILES for N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide is C=C/C=C(\CC)NN(C)N=O.
What is the InChIKey of N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide?
The InChIKey is IINLOVJOGQIXGT-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H13N3O/c1-4-6-7(5-2)8-10(3)9-11/h4,6,8H,1,5H2,2-3H3/b7-6+.
What are the key properties of N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide?
N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide has a molecular weight of 155.20 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3E)-hexa-3,5-dien-3-yl]amino]-N-methylnitrous amide is sourced from PubChem (CID 163646341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).