2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile

C10H5N3O3 — CID 58506756

IUPAC2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile
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/h2-5,9H
InChIKeyXIGOETQXTFBZKE-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.59
Rot. Bonds3

About 2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile

2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile (PubChem CID 58506756) has the molecular formula C10H5N3O3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile
PubChem CID58506756
Molecular FormulaC10H5N3O3
Molecular Weight215.17 g/mol
Exact Mass215.03
IUPAC Name2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile
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/h2-5,9H
InChIKeyXIGOETQXTFBZKE-UHFFFAOYSA-N
XLogP1.59
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile
CID 176774299
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
4-nitrobenzoate;vanadium
CID 172712620
(E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile
CID 168850012
4-(4-nitrobenzoyl)benzoate
CID 6943506
4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile
CID 62780631
(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709
(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride
CID 141020867
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
1-(4-nitrophenyl)prop-2-yn-1-one
CID 3080787
4-(4-nitrobenzoyl)benzenediazonium
CID 18435097
ethane;1-(4-nitrophenyl)ethanone
CID 172597016

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile (CID 58506756) is 2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile is [C-]#[N+]C(C#N)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile?
The InChIKey is XIGOETQXTFBZKE-UHFFFAOYSA-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/h2-5,9H.
What are the key properties of 2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile?
2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile has a molecular weight of 215.17 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 58506756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).