(Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile

C13H9N5O2 — CID 139048156

IUPAC(Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)/N=C/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N5O2/c14-8-12(16)13(9-15)17-7-1-2-10-3-5-11(6-4-10)18(19)20/h1-7H,16H2/b2-1+,13-12-,17-7+
InChIKeyRXLUTHDTJSCMCG-KASZGYCYSA-N
MW267.25 g/mol
LogP1.90
Rot. Bonds4

About (Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile

(Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile (PubChem CID 139048156) has the molecular formula C13H9N5O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is (Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile
PubChem CID139048156
Molecular FormulaC13H9N5O2
Molecular Weight267.25 g/mol
Exact Mass267.08
IUPAC Name(Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)/N=C/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N5O2/c14-8-12(16)13(9-15)17-7-1-2-10-3-5-11(6-4-10)18(19)20/h1-7H,16H2/b2-1+,13-12-,17-7+
InChIKeyRXLUTHDTJSCMCG-KASZGYCYSA-N
XLogP1.90
TPSA129.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.90
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-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile
CID 173460820
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
CID 15061744
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
4-nitro-N'-[(E)-2-(4-nitrophenyl)ethenyl]benzenecarboximidamide
CID 23469562
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
(2Z,4E)-5-(4-nitrophenyl)penta-2,4-dienal
CID 92856070
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
N'-[(E)-2-(4-nitrophenyl)ethenyl]benzenecarboximidamide
CID 13000099
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
(diaminomethylideneamino)-[(4-nitrophenyl)methylidene]azanium
CID 5210159
4-amino-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide
CID 54412379

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile?
The IUPAC name of (Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile (CID 139048156) is (Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile?
The canonical SMILES for (Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile is N#C/C(N)=C(C#N)/N=C/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile?
The InChIKey is RXLUTHDTJSCMCG-KASZGYCYSA-N. The full InChI is InChI=1S/C13H9N5O2/c14-8-12(16)13(9-15)17-7-1-2-10-3-5-11(6-4-10)18(19)20/h1-7H,16H2/b2-1+,13-12-,17-7+.
What are the key properties of (Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile?
(Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile has a molecular weight of 267.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile is sourced from PubChem (CID 139048156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).