(4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane

C18H17BN2O4 — CID 87242096

IUPAC(4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane
SMILESC=CCB(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1CC=C
InChIInChI=1S/C18H17BN2O4/c1-3-5-14-13-17(21(24)25)10-11-18(14)19(12-4-2)15-6-8-16(9-7-15)20(22)23/h3-4,6-11,13H,1-2,5,12H2
InChIKeyDTLFYNKWTJASQH-UHFFFAOYSA-N
MW336.16 g/mol
LogP3.03
Rot. Bonds8

About (4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane

(4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane (PubChem CID 87242096) has the molecular formula C18H17BN2O4 and a molecular weight of 336.16 g/mol. Its IUPAC name is (4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane.

Molecular Properties

Compound Name(4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane
PubChem CID87242096
Molecular FormulaC18H17BN2O4
Molecular Weight336.16 g/mol
Exact Mass336.13
IUPAC Name(4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane
SMILESC=CCB(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1CC=C
InChIInChI=1S/C18H17BN2O4/c1-3-5-14-13-17(21(24)25)10-11-18(14)19(12-4-2)15-6-8-16(9-7-15)20(22)23/h3-4,6-11,13H,1-2,5,12H2
InChIKeyDTLFYNKWTJASQH-UHFFFAOYSA-N
XLogP3.03
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427
(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 21472403
2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 7631814
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
N-cyclopropyl-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578073
4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde
CID 126099639
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
1-but-3-enyl-4-nitrobenzene
CID 18993436
2-(2-fluoro-5-nitrophenyl)acetaldehyde
CID 87087844
2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline
CID 157429594

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane?
The IUPAC name of (4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane (CID 87242096) is (4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane.
What is the SMILES notation for (4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane?
The canonical SMILES for (4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane is C=CCB(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1CC=C.
What is the InChIKey of (4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane?
The InChIKey is DTLFYNKWTJASQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN2O4/c1-3-5-14-13-17(21(24)25)10-11-18(14)19(12-4-2)15-6-8-16(9-7-15)20(22)23/h3-4,6-11,13H,1-2,5,12H2.
What are the key properties of (4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane?
(4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane has a molecular weight of 336.16 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(4-nitro-2-prop-2-enylphenyl)-prop-2-enylborane is sourced from PubChem (CID 87242096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).