(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid

C11H9NO5 — CID 70083415

IUPAC(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
SMILESO=C(O)CC(=O)/C=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO5/c13-9(7-11(14)15)6-5-8-3-1-2-4-10(8)12(16)17/h1-6H,7H2,(H,14,15)/b6-5-
InChIKeyITNIIVWSZPIGSD-WAYWQWQTSA-N
MW235.20 g/mol
LogP1.65
Rot. Bonds5

About (Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid

(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid (PubChem CID 70083415) has the molecular formula C11H9NO5 and a molecular weight of 235.20 g/mol. Its IUPAC name is (Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
PubChem CID70083415
Molecular FormulaC11H9NO5
Molecular Weight235.20 g/mol
Exact Mass235.05
IUPAC Name(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
SMILESO=C(O)CC(=O)/C=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO5/c13-9(7-11(14)15)6-5-8-3-1-2-4-10(8)12(16)17/h1-6H,7H2,(H,14,15)/b6-5-
InChIKeyITNIIVWSZPIGSD-WAYWQWQTSA-N
XLogP1.65
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid
CID 77020458
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
CID 54352274
2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
CID 70036180
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474474
3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 26676963

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid?
The IUPAC name of (Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid (CID 70083415) is (Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid.
What is the SMILES notation for (Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid?
The canonical SMILES for (Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid is O=C(O)CC(=O)/C=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid?
The InChIKey is ITNIIVWSZPIGSD-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H9NO5/c13-9(7-11(14)15)6-5-8-3-1-2-4-10(8)12(16)17/h1-6H,7H2,(H,14,15)/b6-5-.
What are the key properties of (Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid?
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid has a molecular weight of 235.20 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 70083415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).