(1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate

C7H9Cl2NO2 — CID 24843576

IUPAC(1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate
SMILESC/C=C\C(=O)ON=C(CCl)CCl
InChIInChI=1S/C7H9Cl2NO2/c1-2-3-7(11)12-10-6(4-8)5-9/h2-3H,4-5H2,1H3/b3-2-
InChIKeyQWPBETCEPDTFHL-IHWYPQMZSA-N
MW210.06 g/mol
LogP1.94
Rot. Bonds4

About (1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate

(1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate (PubChem CID 24843576) has the molecular formula C7H9Cl2NO2 and a molecular weight of 210.06 g/mol. Its IUPAC name is (1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate.

Molecular Properties

Compound Name(1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate
PubChem CID24843576
Molecular FormulaC7H9Cl2NO2
Molecular Weight210.06 g/mol
Exact Mass209.00
IUPAC Name(1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate
SMILESC/C=C\C(=O)ON=C(CCl)CCl
InChIInChI=1S/C7H9Cl2NO2/c1-2-3-7(11)12-10-6(4-8)5-9/h2-3H,4-5H2,1H3/b3-2-
InChIKeyQWPBETCEPDTFHL-IHWYPQMZSA-N
XLogP1.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.06
LogP ≤ 51.94
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 (1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate?
The IUPAC name of (1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate (CID 24843576) is (1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate.
What is the SMILES notation for (1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate?
The canonical SMILES for (1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate is C/C=C\C(=O)ON=C(CCl)CCl.
What is the InChIKey of (1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate?
The InChIKey is QWPBETCEPDTFHL-IHWYPQMZSA-N. The full InChI is InChI=1S/C7H9Cl2NO2/c1-2-3-7(11)12-10-6(4-8)5-9/h2-3H,4-5H2,1H3/b3-2-.
What are the key properties of (1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate?
(1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate has a molecular weight of 210.06 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dichloropropan-2-ylideneamino) (Z)-but-2-enoate is sourced from PubChem (CID 24843576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).