N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine

C11H13N — CID 123727099

IUPACN-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine
SMILESC=CC(C)/N=C1\C=CC=CC1=C
InChIInChI=1S/C11H13N/c1-4-10(3)12-11-8-6-5-7-9(11)2/h4-8,10H,1-2H2,3H3/b12-11+
InChIKeyRAQBIADNGDCYEZ-VAWYXSNFSA-N
MW159.23 g/mol
LogP2.68
Rot. Bonds2

About N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine

N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine (PubChem CID 123727099) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound NameN-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine
PubChem CID123727099
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC NameN-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine
SMILESC=CC(C)/N=C1\C=CC=CC1=C
InChIInChI=1S/C11H13N/c1-4-10(3)12-11-8-6-5-7-9(11)2/h4-8,10H,1-2H2,3H3/b12-11+
InChIKeyRAQBIADNGDCYEZ-VAWYXSNFSA-N
XLogP2.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine?
The IUPAC name of N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine (CID 123727099) is N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine.
What is the SMILES notation for N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine?
The canonical SMILES for N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine is C=CC(C)/N=C1\C=CC=CC1=C.
What is the InChIKey of N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine?
The InChIKey is RAQBIADNGDCYEZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H13N/c1-4-10(3)12-11-8-6-5-7-9(11)2/h4-8,10H,1-2H2,3H3/b12-11+.
What are the key properties of N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine?
N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine has a molecular weight of 159.23 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 123727099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).