N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine

C9H9NO — CID 163574974

IUPACN-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine
SMILESC=NC1=C(OC)C=CCC#C1
InChIInChI=1S/C9H9NO/c1-10-8-6-4-3-5-7-9(8)11-2/h5,7H,1,3H2,2H3
InChIKeyGCRMBXPQMHVABC-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.51
Rot. Bonds2

About N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine

N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine (PubChem CID 163574974) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine.

Molecular Properties

Compound NameN-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine
PubChem CID163574974
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC NameN-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine
SMILESC=NC1=C(OC)C=CCC#C1
InChIInChI=1S/C9H9NO/c1-10-8-6-4-3-5-7-9(8)11-2/h5,7H,1,3H2,2H3
InChIKeyGCRMBXPQMHVABC-UHFFFAOYSA-N
XLogP1.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine
CID 176552719
N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine
CID 123350170
N-[(3E,5Z)-4-methoxy-2-methylhepta-3,5-dien-3-yl]methanimine
CID 146604754
N-[(3Z,5E)-5-methoxyhepta-3,5-dien-3-yl]methanimine
CID 170131281
N-[(3E)-4-methoxyhexa-3,5-dien-3-yl]methanimine
CID 171630642

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine?
The IUPAC name of N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine (CID 163574974) is N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine.
What is the SMILES notation for N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine?
The canonical SMILES for N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine is C=NC1=C(OC)C=CCC#C1.
What is the InChIKey of N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine?
The InChIKey is GCRMBXPQMHVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-10-8-6-4-3-5-7-9(8)11-2/h5,7H,1,3H2,2H3.
What are the key properties of N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine?
N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine has a molecular weight of 147.18 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine is sourced from PubChem (CID 163574974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).