(1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate

C9H11Cl2NO2 — CID 88682817

IUPAC(1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate
SMILESCC=CC=CC(=O)ON=C(C)C(Cl)Cl
InChIInChI=1S/C9H11Cl2NO2/c1-3-4-5-6-8(13)14-12-7(2)9(10)11/h3-6,9H,1-2H3
InChIKeyAPTHQPJWRFFWQC-UHFFFAOYSA-N
MW236.10 g/mol
LogP2.84
Rot. Bonds4

About (1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate

(1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate (PubChem CID 88682817) has the molecular formula C9H11Cl2NO2 and a molecular weight of 236.10 g/mol. Its IUPAC name is (1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate.

Molecular Properties

Compound Name(1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate
PubChem CID88682817
Molecular FormulaC9H11Cl2NO2
Molecular Weight236.10 g/mol
Exact Mass235.02
IUPAC Name(1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate
SMILESCC=CC=CC(=O)ON=C(C)C(Cl)Cl
InChIInChI=1S/C9H11Cl2NO2/c1-3-4-5-6-8(13)14-12-7(2)9(10)11/h3-6,9H,1-2H3
InChIKeyAPTHQPJWRFFWQC-UHFFFAOYSA-N
XLogP2.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 52.84
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate?
The IUPAC name of (1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate (CID 88682817) is (1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate.
What is the SMILES notation for (1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate?
The canonical SMILES for (1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate is CC=CC=CC(=O)ON=C(C)C(Cl)Cl.
What is the InChIKey of (1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate?
The InChIKey is APTHQPJWRFFWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO2/c1-3-4-5-6-8(13)14-12-7(2)9(10)11/h3-6,9H,1-2H3.
What are the key properties of (1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate?
(1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate has a molecular weight of 236.10 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate is sourced from PubChem (CID 88682817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).