(E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid

C11H6N2O5 — CID 171018136

IUPAC(E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid
SMILESN#Cc1c(/C=C/C(=O)O)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H6N2O5/c12-5-9-8(1-2-11(15)16)3-7(6-14)4-10(9)13(17)18/h1-4,6H,(H,15,16)/b2-1+
InChIKeyOYXOKQDWSKUVCX-OWOJBTEDSA-N
MW246.18 g/mol
LogP1.38
Rot. Bonds4

About (E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid

(E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid (PubChem CID 171018136) has the molecular formula C11H6N2O5 and a molecular weight of 246.18 g/mol. Its IUPAC name is (E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid
PubChem CID171018136
Molecular FormulaC11H6N2O5
Molecular Weight246.18 g/mol
Exact Mass246.03
IUPAC Name(E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid
SMILESN#Cc1c(/C=C/C(=O)O)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H6N2O5/c12-5-9-8(1-2-11(15)16)3-7(6-14)4-10(9)13(17)18/h1-4,6H,(H,15,16)/b2-1+
InChIKeyOYXOKQDWSKUVCX-OWOJBTEDSA-N
XLogP1.38
TPSA121.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-3-(2-cyano-5-methyl-3-nitrophenyl)prop-2-enoic acid
CID 170995755
(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271
2-cyano-5-formyl-3-nitrobenzamide
CID 171018132
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
(E)-3-(3-cyano-2-formyl-6-nitrophenyl)prop-2-enoic acid
CID 171018896
(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018017
(E)-3-[2-(difluoromethoxy)-4-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027457
(E)-3-[5-cyano-4-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015323
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
(E)-3-[2-cyano-5-(difluoromethoxy)-3-formylphenyl]prop-2-enoic acid
CID 171030852

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid (CID 171018136) is (E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid is N#Cc1c(/C=C/C(=O)O)cc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid?
The InChIKey is OYXOKQDWSKUVCX-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H6N2O5/c12-5-9-8(1-2-11(15)16)3-7(6-14)4-10(9)13(17)18/h1-4,6H,(H,15,16)/b2-1+.
What are the key properties of (E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid?
(E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid has a molecular weight of 246.18 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 171018136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).