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

C11H6N2O5 — CID 171018017

IUPAC(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
SMILESN#Cc1ccc(/C=C/C(=O)O)c([N+](=O)[O-])c1C=O
InChIInChI=1S/C11H6N2O5/c12-5-8-2-1-7(3-4-10(15)16)11(13(17)18)9(8)6-14/h1-4,6H,(H,15,16)/b4-3+
InChIKeyDKIYQSGRPBOFOI-ONEGZZNKSA-N
MW246.18 g/mol
LogP1.38
Rot. Bonds4

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

(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid (PubChem CID 171018017) has the molecular formula C11H6N2O5 and a molecular weight of 246.18 g/mol. Its IUPAC name is (E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
PubChem CID171018017
Molecular FormulaC11H6N2O5
Molecular Weight246.18 g/mol
Exact Mass246.03
IUPAC Name(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
SMILESN#Cc1ccc(/C=C/C(=O)O)c([N+](=O)[O-])c1C=O
InChIInChI=1S/C11H6N2O5/c12-5-8-2-1-7(3-4-10(15)16)11(13(17)18)9(8)6-14/h1-4,6H,(H,15,16)/b4-3+
InChIKeyDKIYQSGRPBOFOI-ONEGZZNKSA-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-(3-cyano-2-formyl-6-nitrophenyl)prop-2-enoic acid
CID 171018896
(E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid
CID 170996262
(E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 171015240
(E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid
CID 171017725
(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271
(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid
CID 170996210
3-(2-cyano-4-methylphenyl)prop-2-enoic acid
CID 67162304
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
(E)-3-(3-chloro-2-nitrophenyl)prop-2-enoic acid
CID 22023214
(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid
CID 131526527
(E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid
CID 171018136
(E)-3-[3-cyano-6-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011399

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid (CID 171018017) is (E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid is N#Cc1ccc(/C=C/C(=O)O)c([N+](=O)[O-])c1C=O.
What is the InChIKey of (E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid?
The InChIKey is DKIYQSGRPBOFOI-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H6N2O5/c12-5-8-2-1-7(3-4-10(15)16)11(13(17)18)9(8)6-14/h1-4,6H,(H,15,16)/b4-3+.
What are the key properties of (E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid?
(E)-3-(4-cyano-3-formyl-2-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-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 171018017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).