1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine

C10H17N3O — CID 117268123

IUPAC1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine
SMILESCN1CCN(C/C=C\CN=C=O)CC1
InChIInChI=1S/C10H17N3O/c1-12-6-8-13(9-7-12)5-3-2-4-11-10-14/h2-3H,4-9H2,1H3/b3-2-
InChIKeyPCUKANMOLGQTFT-IHWYPQMZSA-N
MW195.27 g/mol
LogP0.13
Rot. Bonds4

About 1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine

1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine (PubChem CID 117268123) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine
PubChem CID117268123
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine
SMILESCN1CCN(C/C=C\CN=C=O)CC1
InChIInChI=1S/C10H17N3O/c1-12-6-8-13(9-7-12)5-3-2-4-11-10-14/h2-3H,4-9H2,1H3/b3-2-
InChIKeyPCUKANMOLGQTFT-IHWYPQMZSA-N
XLogP0.13
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-(4-methylpiperazin-1-yl)pent-3-enamide
CID 144930358
(E)-6-(4-methylpiperazin-1-yl)hex-4-en-3-one
CID 129178376
(Z)-1-isocyanato-4-methoxybut-2-ene
CID 117268152
acetaldehyde;1-ethyl-4-methylpiperazine
CID 143528036
1,4-dimethylpiperazine;1-ethyl-4-methylpiperazine
CID 160568928
2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid
CID 77102081
1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
CID 21130153
1-[(Z)-but-2-enyl]aziridine
CID 5362970
1-[(E)-but-2-enyl]aziridine
CID 5362969
1-methyl-4-(2,2,2-trifluoroethyl)piperazine
CID 23236212
1-ethyl-4-[2-(4-methylpiperazin-1-yl)ethyl]piperazine
CID 82084531
butane;1-ethyl-4-methylpiperazine
CID 143179774

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine?
The IUPAC name of 1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine (CID 117268123) is 1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine?
The canonical SMILES for 1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine is CN1CCN(C/C=C\CN=C=O)CC1.
What is the InChIKey of 1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine?
The InChIKey is PCUKANMOLGQTFT-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H17N3O/c1-12-6-8-13(9-7-12)5-3-2-4-11-10-14/h2-3H,4-9H2,1H3/b3-2-.
What are the key properties of 1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine?
1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine has a molecular weight of 195.27 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-isocyanatobut-2-enyl]-4-methylpiperazine is sourced from PubChem (CID 117268123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).