(3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne

C10H13N — CID 142204535

IUPAC(3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne
SMILESCC1=N/CC#CC(C)(C)/C=C\1
InChIInChI=1S/C10H13N/c1-9-5-7-10(2,3)6-4-8-11-9/h5,7H,8H2,1-3H3/b7-5-,11-9-
InChIKeyWTYYDEZCFUVMOS-CXHWBCNXSA-N
MW147.22 g/mol
LogP2.05
Rot. Bonds

About (3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne

(3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne (PubChem CID 142204535) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is (3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne.

Molecular Properties

Compound Name(3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne
PubChem CID142204535
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name(3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne
SMILESCC1=N/CC#CC(C)(C)/C=C\1
InChIInChI=1S/C10H13N/c1-9-5-7-10(2,3)6-4-8-11-9/h5,7H,8H2,1-3H3/b7-5-,11-9-
InChIKeyWTYYDEZCFUVMOS-CXHWBCNXSA-N
XLogP2.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-N-methylhept-4-en-1-yn-3-imine
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(Z)-N-methyloct-5-en-2-yn-4-imine
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N-ethyl-4,4-dimethylcyclohexa-2,5-dien-1-imine
CID 155415823
2,2-dimethylpropane;5-ethynyl-2H-pyrrole
CID 160508458
5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole
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CID 163262201

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne?
The IUPAC name of (3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne (CID 142204535) is (3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne.
What is the SMILES notation for (3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne?
The canonical SMILES for (3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne is CC1=N/CC#CC(C)(C)/C=C\1.
What is the InChIKey of (3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne?
The InChIKey is WTYYDEZCFUVMOS-CXHWBCNXSA-N. The full InChI is InChI=1S/C10H13N/c1-9-5-7-10(2,3)6-4-8-11-9/h5,7H,8H2,1-3H3/b7-5-,11-9-.
What are the key properties of (3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne?
(3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne has a molecular weight of 147.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne is sourced from PubChem (CID 142204535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).