(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione

C18H12N2O6 — CID 5382706

IUPAC(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12N2O6/c21-17(11-9-13-5-1-3-7-15(13)19(23)24)18(22)12-10-14-6-2-4-8-16(14)20(25)26/h1-12H/b11-9+,12-10?
InChIKeyLDZOZIDZFFKDDX-IQYMAPIOSA-N
MW352.30 g/mol
LogP3.37
Rot. Bonds7

About (5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione

(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione (PubChem CID 5382706) has the molecular formula C18H12N2O6 and a molecular weight of 352.30 g/mol. Its IUPAC name is (5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione.

Molecular Properties

Compound Name(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
PubChem CID5382706
Molecular FormulaC18H12N2O6
Molecular Weight352.30 g/mol
Exact Mass352.07
IUPAC Name(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12N2O6/c21-17(11-9-13-5-1-3-7-15(13)19(23)24)18(22)12-10-14-6-2-4-8-16(14)20(25)26/h1-12H/b11-9+,12-10?
InChIKeyLDZOZIDZFFKDDX-IQYMAPIOSA-N
XLogP3.37
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
(Z)-3-(2-nitrophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 99927331
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
(E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
CID 1032631
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888

Frequently Asked Questions

What is the IUPAC name of (5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione?
The IUPAC name of (5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione (CID 5382706) is (5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione.
What is the SMILES notation for (5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione?
The canonical SMILES for (5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione is O=C(C=Cc1ccccc1[N+](=O)[O-])C(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione?
The InChIKey is LDZOZIDZFFKDDX-IQYMAPIOSA-N. The full InChI is InChI=1S/C18H12N2O6/c21-17(11-9-13-5-1-3-7-15(13)19(23)24)18(22)12-10-14-6-2-4-8-16(14)20(25)26/h1-12H/b11-9+,12-10?.
What are the key properties of (5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione?
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione has a molecular weight of 352.30 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione is sourced from PubChem (CID 5382706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).