2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol

C12H20N2O2 — CID 169259650

IUPAC2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol
SMILESC=C/C(=C\C=C/C)CNC(CO)CCN=O
InChIInChI=1S/C12H20N2O2/c1-3-5-6-11(4-2)9-13-12(10-15)7-8-14-16/h3-6,12-13,15H,2,7-10H2,1H3/b5-3-,11-6+
InChIKeyAHZDMOPKZFNVMU-GGKXIICKSA-N
MW224.30 g/mol
LogP1.78
Rot. Bonds9

About 2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol

2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol (PubChem CID 169259650) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol.

Molecular Properties

Compound Name2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol
PubChem CID169259650
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol
SMILESC=C/C(=C\C=C/C)CNC(CO)CCN=O
InChIInChI=1S/C12H20N2O2/c1-3-5-6-11(4-2)9-13-12(10-15)7-8-14-16/h3-6,12-13,15H,2,7-10H2,1H3/b5-3-,11-6+
InChIKeyAHZDMOPKZFNVMU-GGKXIICKSA-N
XLogP1.78
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2-ethenyl-N-(1-phenylethyl)hexa-2,4-dien-1-amine
CID 21102554
ethane;(2E,4Z)-2-ethenylhexa-2,4-dien-1-amine
CID 143793219
phosphanyl N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamate
CID 139323610
2-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]propan-1-ol
CID 143177152
[(2E,4Z)-2-ethenylhexa-2,4-dienyl] formate
CID 89020772
(E)-2-ethenyl-N-propan-2-ylbut-2-en-1-amine
CID 156896524
1-(4-chlorophenyl)-3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]urea
CID 135231061
2-aminoacetic acid;ethane;(2Z,4Z)-5-ethenylocta-2,4-diene;methanol
CID 144536023
ethane;N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N'-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]ethane-1,2-diamine
CID 144617318
(3Z,5E)-N,N'-diamino-3-ethenylhepta-3,5-dienimidamide
CID 89129521
N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]prop-2-enamide
CID 145160973
[(2E,4Z)-2-ethenylhexa-2,4-dienyl] thiohypochlorite
CID 153339188

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol?
The IUPAC name of 2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol (CID 169259650) is 2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol.
What is the SMILES notation for 2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol?
The canonical SMILES for 2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol is C=C/C(=C\C=C/C)CNC(CO)CCN=O.
What is the InChIKey of 2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol?
The InChIKey is AHZDMOPKZFNVMU-GGKXIICKSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-5-6-11(4-2)9-13-12(10-15)7-8-14-16/h3-6,12-13,15H,2,7-10H2,1H3/b5-3-,11-6+.
What are the key properties of 2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol?
2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol has a molecular weight of 224.30 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-nitrosobutan-1-ol is sourced from PubChem (CID 169259650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).