(E)-3-(3-nitrophenyl)prop-2-enoic acid

C9H7NO4 — CID 687126

IUPAC(E)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+
InChIKeyWWXMVRYHLZMQIG-SNAWJCMRSA-N
MW193.16 g/mol
LogP1.69
Rot. Bonds3

About (E)-3-(3-nitrophenyl)prop-2-enoic acid

(E)-3-(3-nitrophenyl)prop-2-enoic acid (PubChem CID 687126) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)prop-2-enoic acid
PubChem CID687126
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name(E)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+
InChIKeyWWXMVRYHLZMQIG-SNAWJCMRSA-N
XLogP1.69
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.69
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 (E)-3-(3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-nitrophenyl)prop-2-enoic acid (CID 687126) is (E)-3-(3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-nitrophenyl)prop-2-enoic acid is O=C(O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)prop-2-enoic acid?
The InChIKey is WWXMVRYHLZMQIG-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+.
What are the key properties of (E)-3-(3-nitrophenyl)prop-2-enoic acid?
(E)-3-(3-nitrophenyl)prop-2-enoic acid has a molecular weight of 193.16 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 687126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).