2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile

C12H9N5O2 — CID 173460820

IUPAC2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile
SMILESC/C(=N\C(C#N)=C(N)C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9N5O2/c1-8(16-12(7-14)11(15)6-13)9-2-4-10(5-3-9)17(18)19/h2-5H,15H2,1H3/b12-11?,16-8+
InChIKeyXASQTMHZOFLJLY-IMXIQZAISA-N
MW255.24 g/mol
LogP1.62
Rot. Bonds3

About 2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile

2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile (PubChem CID 173460820) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile
PubChem CID173460820
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile
SMILESC/C(=N\C(C#N)=C(N)C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9N5O2/c1-8(16-12(7-14)11(15)6-13)9-2-4-10(5-3-9)17(18)19/h2-5H,15H2,1H3/b12-11?,16-8+
InChIKeyXASQTMHZOFLJLY-IMXIQZAISA-N
XLogP1.62
TPSA129.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_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

1-(4-nitrophenyl)ethylidenethiourea
CID 174528048
(Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile
CID 139048156
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide
CID 136867123
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
N-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate
CID 54129432

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile?
The IUPAC name of 2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile (CID 173460820) is 2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile.
What is the SMILES notation for 2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile?
The canonical SMILES for 2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile is C/C(=N\C(C#N)=C(N)C#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile?
The InChIKey is XASQTMHZOFLJLY-IMXIQZAISA-N. The full InChI is InChI=1S/C12H9N5O2/c1-8(16-12(7-14)11(15)6-13)9-2-4-10(5-3-9)17(18)19/h2-5H,15H2,1H3/b12-11?,16-8+.
What are the key properties of 2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile?
2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile has a molecular weight of 255.24 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile is sourced from PubChem (CID 173460820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).