2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane

C13H16ClNO4-2 — CID 157215515

IUPAC2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane
SMILESCC.CCl.Nc1ccc(C=C(C(=O)[O-])C(=O)[O-])cc1
InChIInChI=1S/C10H9NO4.C2H6.CH3Cl/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15;2*1-2/h1-5H,11H2,(H,12,13)(H,14,15);1-2H3;1H3/p-2
InChIKeyASJFXVXZBKGSFC-UHFFFAOYSA-L
MW285.73 g/mol
LogP0.03
Rot. Bonds3

About 2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane

2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane (PubChem CID 157215515) has the molecular formula C13H16ClNO4-2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane
PubChem CID157215515
Molecular FormulaC13H16ClNO4-2
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane
SMILESCC.CCl.Nc1ccc(C=C(C(=O)[O-])C(=O)[O-])cc1
InChIInChI=1S/C10H9NO4.C2H6.CH3Cl/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15;2*1-2/h1-5H,11H2,(H,12,13)(H,14,15);1-2H3;1H3/p-2
InChIKeyASJFXVXZBKGSFC-UHFFFAOYSA-L
XLogP0.03
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane?
The IUPAC name of 2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane (CID 157215515) is 2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane.
What is the SMILES notation for 2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane?
The canonical SMILES for 2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane is CC.CCl.Nc1ccc(C=C(C(=O)[O-])C(=O)[O-])cc1.
What is the InChIKey of 2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane?
The InChIKey is ASJFXVXZBKGSFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H9NO4.C2H6.CH3Cl/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15;2*1-2/h1-5H,11H2,(H,12,13)(H,14,15);1-2H3;1H3/p-2.
What are the key properties of 2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane?
2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane has a molecular weight of 285.73 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane is sourced from PubChem (CID 157215515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).