(E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile

C10H5N3O3 — CID 168850012

IUPAC(E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H5N3O3/c1-12-9(6-11)10(14)7-2-4-8(5-3-7)13(15)16/h2-5,14H/b10-9+
InChIKeyXXAHSNGRYVHMGV-MDZDMXLPSA-N
MW215.17 g/mol
LogP2.26
Rot. Bonds2

About (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile

(E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 168850012) has the molecular formula C10H5N3O3 and a molecular weight of 215.17 g/mol. Its IUPAC name is (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile
PubChem CID168850012
Molecular FormulaC10H5N3O3
Molecular Weight215.17 g/mol
Exact Mass215.03
IUPAC Name(E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H5N3O3/c1-12-9(6-11)10(14)7-2-4-8(5-3-7)13(15)16/h2-5,14H/b10-9+
InChIKeyXXAHSNGRYVHMGV-MDZDMXLPSA-N
XLogP2.26
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate
CID 58773938
2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 58506756
N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 54750096
cesium;hydride;4-nitrobenzoic acid
CID 174438488
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione
CID 169308979
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-(4-nitrophenyl)-2-phenylethenone
CID 86199911
(Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
CID 54714326
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile (CID 168850012) is (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile is [C-]#[N+]/C(C#N)=C(/O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is XXAHSNGRYVHMGV-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H5N3O3/c1-12-9(6-11)10(14)7-2-4-8(5-3-7)13(15)16/h2-5,14H/b10-9+.
What are the key properties of (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 215.17 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 168850012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).