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

C9H7NO4 — CID 735923

IUPAC(E)-3-(2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)/b6-5+
InChIKeyBBQDLDVSEDAYAA-AATRIKPKSA-N
MW193.16 g/mol
LogP1.69
Rot. Bonds3

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

(E)-3-(2-nitrophenyl)prop-2-enoic acid (PubChem CID 735923) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)prop-2-enoic acid
PubChem CID735923
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name(E)-3-(2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)/b6-5+
InChIKeyBBQDLDVSEDAYAA-AATRIKPKSA-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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Related Compounds

CID 687126
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CID 737157
CID 737157
CID 1268038
CID 1268038
CID 277385
CID 277385
CID 5328789
CID 5328789
CID 5367122
CID 5367122
CID 5354136
CID 5354136
CID 5354137
CID 5354137
CID 5354248
CID 5354248
CID 6059692
CID 6059692
CID 95370
CID 95370
CID 13599544
CID 13599544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-nitrophenyl)prop-2-enoic acid (CID 735923) is (E)-3-(2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-nitrophenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(2-nitrophenyl)prop-2-enoic acid?
The InChIKey is BBQDLDVSEDAYAA-AATRIKPKSA-N. The full InChI is InChI=1S/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)/b6-5+.
What are the key properties of (E)-3-(2-nitrophenyl)prop-2-enoic acid?
(E)-3-(2-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-(2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 735923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).