(2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid

C12H11NO4 — CID 820521

IUPAC(2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid
SMILESC=CC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H11NO4/c1-2-4-10(12(14)15)7-9-5-3-6-11(8-9)13(16)17/h2-3,5-8H,1,4H2,(H,14,15)/b10-7-
InChIKeyAMINRBAYVKLJGE-YFHOEESVSA-N
MW233.22 g/mol
LogP2.64
Rot. Bonds5

About (2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid

(2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid (PubChem CID 820521) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid.

Molecular Properties

Compound Name(2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid
PubChem CID820521
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid
SMILESC=CC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H11NO4/c1-2-4-10(12(14)15)7-9-5-3-6-11(8-9)13(16)17/h2-3,5-8H,1,4H2,(H,14,15)/b10-7-
InChIKeyAMINRBAYVKLJGE-YFHOEESVSA-N
XLogP2.64
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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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Related Compounds

3-Nitrobenzoic acid
CID 8497
3-(2-Nitrophenyl)-2-propenoic acid
CID 735923
3-Nitrocinnamic acid
CID 687126
trans-4-Nitrocinnamic acid
CID 737157
(2E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
Ethyl 2-(3-nitrobenzylidene)acetoacetate
CID 768581
2,3,7-Trihydroxy-6-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one
CID 10707521
3-((3-Nitrophenyl)methylene)-2,4-pentanedione
CID 95990
Methyl (2E)-3-(3-nitrophenyl)-2-propenoate
CID 5354136
Methyl 3-(4-nitrophenyl)-2-propenoate
CID 5354137
Ethyl 3-nitrocinnamate
CID 5354248
Cinnamic acid, o-nitro-alpha-phenyl-
CID 5466750

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid?
The IUPAC name of (2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid (CID 820521) is (2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid.
What is the SMILES notation for (2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid?
The canonical SMILES for (2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid is C=CC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid?
The InChIKey is AMINRBAYVKLJGE-YFHOEESVSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-4-10(12(14)15)7-9-5-3-6-11(8-9)13(16)17/h2-3,5-8H,1,4H2,(H,14,15)/b10-7-.
What are the key properties of (2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid?
(2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid has a molecular weight of 233.22 g/mol, XLogP of 2.64, 5 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]pent-4-enoic acid is sourced from PubChem (CID 820521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).