4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene

C18H16N2O5 — CID 87648427

IUPAC4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
SMILESC=CCc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1CC=C
InChIInChI=1S/C18H16N2O5/c1-3-5-13-11-15(19(21)22)7-9-17(13)25-18-10-8-16(20(23)24)12-14(18)6-4-2/h3-4,7-12H,1-2,5-6H2
InChIKeyFPKMMDPFTDIYCR-UHFFFAOYSA-N
MW340.34 g/mol
LogP4.75
Rot. Bonds8

About 4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene

4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene (PubChem CID 87648427) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene.

Molecular Properties

Compound Name4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
PubChem CID87648427
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
SMILESC=CCc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1CC=C
InChIInChI=1S/C18H16N2O5/c1-3-5-13-11-15(19(21)22)7-9-17(13)25-18-10-8-16(20(23)24)12-14(18)6-4-2/h3-4,7-12H,1-2,5-6H2
InChIKeyFPKMMDPFTDIYCR-UHFFFAOYSA-N
XLogP4.75
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 21472403
2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
CID 70700209
2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 7631814
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
CID 141129744
(4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane
CID 87242096
N-cyclopropyl-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578073
4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde
CID 126099639
N-(2-methoxy-5-nitrophenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578310
N,N-dimethyl-2-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]acetamide
CID 8959522
[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol
CID 126117483
N-(2-chlorophenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7577886

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene?
The IUPAC name of 4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene (CID 87648427) is 4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene.
What is the SMILES notation for 4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene?
The canonical SMILES for 4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene is C=CCc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1CC=C.
What is the InChIKey of 4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene?
The InChIKey is FPKMMDPFTDIYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-3-5-13-11-15(19(21)22)7-9-17(13)25-18-10-8-16(20(23)24)12-14(18)6-4-2/h3-4,7-12H,1-2,5-6H2.
What are the key properties of 4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene?
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene has a molecular weight of 340.34 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene is sourced from PubChem (CID 87648427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).