(3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol

C9H9ClN2O — CID 143712358

IUPAC(3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol
SMILESC=N/C=C1/C=C(O)C=C/C1=N/CCl
InChIInChI=1S/C9H9ClN2O/c1-11-5-7-4-8(13)2-3-9(7)12-6-10/h2-5,13H,1,6H2/b7-5-,12-9-
InChIKeyGEQUHQVQUMRINB-ZSIOEQIDSA-N
MW196.64 g/mol
LogP2.22
Rot. Bonds2

About (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol

(3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol (PubChem CID 143712358) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name(3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol
PubChem CID143712358
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name(3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol
SMILESC=N/C=C1/C=C(O)C=C/C1=N/CCl
InChIInChI=1S/C9H9ClN2O/c1-11-5-7-4-8(13)2-3-9(7)12-6-10/h2-5,13H,1,6H2/b7-5-,12-9-
InChIKeyGEQUHQVQUMRINB-ZSIOEQIDSA-N
XLogP2.22
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol?
The IUPAC name of (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol (CID 143712358) is (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol is C=N/C=C1/C=C(O)C=C/C1=N/CCl.
What is the InChIKey of (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol?
The InChIKey is GEQUHQVQUMRINB-ZSIOEQIDSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-11-5-7-4-8(13)2-3-9(7)12-6-10/h2-5,13H,1,6H2/b7-5-,12-9-.
What are the key properties of (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol?
(3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol has a molecular weight of 196.64 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 143712358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).