(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid

C10H6N2O4 — CID 5328789

IUPAC(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C10H6N2O4/c11-6-8(10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-5H,(H,13,14)/b8-5+
InChIKeyWVRIVHWJJWXSTM-VMPITWQZSA-N
MW218.17 g/mol
LogP1.59
Rot. Bonds3

About (E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid

(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid (PubChem CID 5328789) has the molecular formula C10H6N2O4 and a molecular weight of 218.17 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
PubChem CID5328789
Molecular FormulaC10H6N2O4
Molecular Weight218.17 g/mol
Exact Mass218.03
IUPAC Name(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C10H6N2O4/c11-6-8(10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-5H,(H,13,14)/b8-5+
InChIKeyWVRIVHWJJWXSTM-VMPITWQZSA-N
XLogP1.59
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
CID 22302815
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 21204807
[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
CID 7269119
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid
CID 67840487
2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4002691
(E)-2-cyano-N-morpholin-4-yl-3-(4-nitrophenyl)prop-2-enamide
CID 10447631

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid (CID 5328789) is (E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid is N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid?
The InChIKey is WVRIVHWJJWXSTM-VMPITWQZSA-N. The full InChI is InChI=1S/C10H6N2O4/c11-6-8(10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-5H,(H,13,14)/b8-5+.
What are the key properties of (E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid?
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid has a molecular weight of 218.17 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 5328789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).