(E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine

C16H16N4O4 — CID 154942548

IUPAC(E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine
SMILESNC/C=C/C(N)(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4/c17-11-5-10-16(18,12-6-1-3-8-14(12)19(21)22)13-7-2-4-9-15(13)20(23)24/h1-10H,11,17-18H2/b10-5+
InChIKeyARIREJVKZGYCOT-BJMVGYQFSA-N
MW328.33 g/mol
LogP2.22
Rot. Bonds6

About (E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine

(E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine (PubChem CID 154942548) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine
PubChem CID154942548
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine
SMILESNC/C=C/C(N)(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4/c17-11-5-10-16(18,12-6-1-3-8-14(12)19(21)22)13-7-2-4-9-15(13)20(23)24/h1-10H,11,17-18H2/b10-5+
InChIKeyARIREJVKZGYCOT-BJMVGYQFSA-N
XLogP2.22
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
CID 130719593
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
[1-chloro-1-(2-nitrophenyl)ethyl] formate
CID 54069699
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
1-[dinitro(phenyl)methyl]-2-nitrobenzene
CID 88645893
3,3-dichloro-3-(2-nitrophenyl)propanoic acid
CID 142639886
acetylene;2-nitroaniline
CID 142135116
[1,1-dichloro-1-(2-nitrophenyl)-3-sulfonylpropan-2-ylidene]hydrazine
CID 173426152
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine?
The IUPAC name of (E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine (CID 154942548) is (E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine?
The canonical SMILES for (E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine is NC/C=C/C(N)(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine?
The InChIKey is ARIREJVKZGYCOT-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H16N4O4/c17-11-5-10-16(18,12-6-1-3-8-14(12)19(21)22)13-7-2-4-9-15(13)20(23)24/h1-10H,11,17-18H2/b10-5+.
What are the key properties of (E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine?
(E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine has a molecular weight of 328.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 154942548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).