(2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid

C11H11NO4 — CID 5357371

IUPAC(2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid
SMILESCC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H11NO4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3,(H,13,14)/b9-6-
InChIKeyQMUHBYNLXQHZNR-TWGQIWQCSA-N
MW221.21 g/mol
LogP2.47
Rot. Bonds4

About (2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid

(2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid (PubChem CID 5357371) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid
PubChem CID5357371
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid
SMILESCC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H11NO4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3,(H,13,14)/b9-6-
InChIKeyQMUHBYNLXQHZNR-TWGQIWQCSA-N
XLogP2.47
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid?
The IUPAC name of (2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid (CID 5357371) is (2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid.
What is the SMILES notation for (2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid?
The canonical SMILES for (2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid is CC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid?
The InChIKey is QMUHBYNLXQHZNR-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3,(H,13,14)/b9-6-.
What are the key properties of (2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid?
(2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid has a molecular weight of 221.21 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-nitrophenyl)methylidene]butanoic acid is sourced from PubChem (CID 5357371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).