(3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol

C11H11NO — CID 177021081

IUPAC(3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol
SMILES[H]/N=C/C(C(=C)O)=c1\ccccc1=C
InChIInChI=1S/C11H11NO/c1-8-5-3-4-6-10(8)11(7-12)9(2)13/h3-7,12-13H,1-2H2/b11-10-,12-7+
InChIKeyVSNMUOBPEIRWFV-LVILPVEGSA-N
MW173.21 g/mol
LogP0.97
Rot. Bonds2

About (3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol

(3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol (PubChem CID 177021081) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is (3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol.

Molecular Properties

Compound Name(3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol
PubChem CID177021081
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name(3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol
SMILES[H]/N=C/C(C(=C)O)=c1\ccccc1=C
InChIInChI=1S/C11H11NO/c1-8-5-3-4-6-10(8)11(7-12)9(2)13/h3-7,12-13H,1-2H2/b11-10-,12-7+
InChIKeyVSNMUOBPEIRWFV-LVILPVEGSA-N
XLogP0.97
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-Iminoethylidene)cyclohexa-2,5-dienol
CID 145707114
(4E,6Z)-4-methanimidoylocta-4,6-dien-3-ol
CID 89771739
(2E,4Z)-4-methanimidoylhepta-2,4,6-trien-3-ol
CID 126695369
(4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol
CID 136594381
(5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol
CID 136594424
(3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol
CID 138508447
(3Z)-3-methanimidoyl-5-methylidenehepta-1,3-dien-2-ol
CID 142016028
(3Z,5Z)-7-imino-5,6-dimethylhepta-3,5-dien-2-ol
CID 142150429
(2E,4E,7E,9Z)-7-ethyl-1-imino-2-methyl-6-propan-2-ylidenedodeca-2,4,7,9,11-pentaen-4-ol
CID 142350881
6-Methanimidoyl-2-prop-2-enylcyclohexa-1,5-dien-1-ol
CID 142596756
Ethane;4-methanimidoylcyclohexa-2,4-dien-1-ol;prop-1-ene
CID 143193804
ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol
CID 143193809

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol?
The IUPAC name of (3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol (CID 177021081) is (3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol.
What is the SMILES notation for (3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol?
The canonical SMILES for (3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol is [H]/N=C/C(C(=C)O)=c1\ccccc1=C.
What is the InChIKey of (3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol?
The InChIKey is VSNMUOBPEIRWFV-LVILPVEGSA-N. The full InChI is InChI=1S/C11H11NO/c1-8-5-3-4-6-10(8)11(7-12)9(2)13/h3-7,12-13H,1-2H2/b11-10-,12-7+.
What are the key properties of (3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol?
(3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol has a molecular weight of 173.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-imino-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-ol is sourced from PubChem (CID 177021081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).