3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid

C30H40BBrN2O12 — CID 175181327

IUPAC3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid
SMILESCCC(CC(=O)O)C1(C(CC)CC(=O)O)OB(c2cc([N+](=O)[O-])cc(C#N)c2CBr)OC1(C(CC)CC(=O)O)C(CC)CC(=O)O
InChIInChI=1S/C30H40BBrN2O12/c1-5-18(10-25(35)36)29(19(6-2)11-26(37)38)30(20(7-3)12-27(39)40,21(8-4)13-28(41)42)46-31(45-29)24-14-22(34(43)44)9-17(16-33)23(24)15-32/h9,14,18-21H,5-8,10-13,15H2,1-4H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyFXKTUORBSPLDFO-UHFFFAOYSA-N
MW711.37 g/mol
LogP4.58
Rot. Bonds19

About 3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid

3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid (PubChem CID 175181327) has the molecular formula C30H40BBrN2O12 and a molecular weight of 711.37 g/mol. Its IUPAC name is 3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid.

Molecular Properties

Compound Name3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid
PubChem CID175181327
Molecular FormulaC30H40BBrN2O12
Molecular Weight711.37 g/mol
Exact Mass710.19
IUPAC Name3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid
SMILESCCC(CC(=O)O)C1(C(CC)CC(=O)O)OB(c2cc([N+](=O)[O-])cc(C#N)c2CBr)OC1(C(CC)CC(=O)O)C(CC)CC(=O)O
InChIInChI=1S/C30H40BBrN2O12/c1-5-18(10-25(35)36)29(19(6-2)11-26(37)38)30(20(7-3)12-27(39)40,21(8-4)13-28(41)42)46-31(45-29)24-14-22(34(43)44)9-17(16-33)23(24)15-32/h9,14,18-21H,5-8,10-13,15H2,1-4H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyFXKTUORBSPLDFO-UHFFFAOYSA-N
XLogP4.58
TPSA234.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.37
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride
CID 131328876
2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid
CID 131262377
ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
CID 134614711
N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 114307815
N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide
CID 112688314
2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535
2-(cyanomethyl)-3-methyl-5-nitrobenzonitrile
CID 171031488
3-(2,6-dichloro-4-nitroanilino)pentanoic acid
CID 106891196
(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide
CID 97327701
3,5-dinitrobenzonitrile
CID 20062
4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid
CID 103153739
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid?
The IUPAC name of 3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid (CID 175181327) is 3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid.
What is the SMILES notation for 3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid?
The canonical SMILES for 3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid is CCC(CC(=O)O)C1(C(CC)CC(=O)O)OB(c2cc([N+](=O)[O-])cc(C#N)c2CBr)OC1(C(CC)CC(=O)O)C(CC)CC(=O)O.
What is the InChIKey of 3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid?
The InChIKey is FXKTUORBSPLDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BBrN2O12/c1-5-18(10-25(35)36)29(19(6-2)11-26(37)38)30(20(7-3)12-27(39)40,21(8-4)13-28(41)42)46-31(45-29)24-14-22(34(43)44)9-17(16-33)23(24)15-32/h9,14,18-21H,5-8,10-13,15H2,1-4H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid?
3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid has a molecular weight of 711.37 g/mol, XLogP of 4.58, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid is sourced from PubChem (CID 175181327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).