methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate

C11H11ClN2O2 — CID 143712439

IUPACmethyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate
SMILESC=N/C=C1/C=C(C(=O)OC)C=C/C1=N/CCl
InChIInChI=1S/C11H11ClN2O2/c1-13-6-9-5-8(11(15)16-2)3-4-10(9)14-7-12/h3-6H,1,7H2,2H3/b9-6-,14-10-
InChIKeyZJYYZSYZFOPZIE-LJYMPUJESA-N
MW238.67 g/mol
LogP1.88
Rot. Bonds3

About methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate

methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate (PubChem CID 143712439) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate
PubChem CID143712439
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Namemethyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate
SMILESC=N/C=C1/C=C(C(=O)OC)C=C/C1=N/CCl
InChIInChI=1S/C11H11ClN2O2/c1-13-6-9-5-8(11(15)16-2)3-4-10(9)14-7-12/h3-6H,1,7H2,2H3/b9-6-,14-10-
InChIKeyZJYYZSYZFOPZIE-LJYMPUJESA-N
XLogP1.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate (CID 143712439) is methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate is C=N/C=C1/C=C(C(=O)OC)C=C/C1=N/CCl.
What is the InChIKey of methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is ZJYYZSYZFOPZIE-LJYMPUJESA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-13-6-9-5-8(11(15)16-2)3-4-10(9)14-7-12/h3-6H,1,7H2,2H3/b9-6-,14-10-.
What are the key properties of methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate?
methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 238.67 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z,4Z)-4-(chloromethylimino)-3-[(methylideneamino)methylidene]cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 143712439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).