CID 135048660

C17H25BNO7 — CID 135048660

IUPAC—
SMILESCOc1cc([C@H](OC)[C@@H](C)C[C@@H]2[B]OC[C@H]2OC)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25BNO7/c1-10(6-13-15(23-3)9-26-18-13)16(24-4)12-7-11(22-2)8-14(19(20)21)17(12)25-5/h7-8,10,13,15-16H,6,9H2,1-5H3/t10-,13-,15+,16+/m0/s1
InChIKeyATHKFBRJMNAAJI-SQWYCQTGSA-N
MW366.20 g/mol
LogP2.78
Rot. Bonds9

About CID 135048660

CID 135048660 (PubChem CID 135048660) has the molecular formula C17H25BNO7 and a molecular weight of 366.20 g/mol.

Molecular Properties

Compound NameCID 135048660
PubChem CID135048660
Molecular FormulaC17H25BNO7
Molecular Weight366.20 g/mol
Exact Mass366.17
IUPAC Name—
SMILESCOc1cc([C@H](OC)[C@@H](C)C[C@@H]2[B]OC[C@H]2OC)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25BNO7/c1-10(6-13-15(23-3)9-26-18-13)16(24-4)12-7-11(22-2)8-14(19(20)21)17(12)25-5/h7-8,10,13,15-16H,6,9H2,1-5H3/t10-,13-,15+,16+/m0/s1
InChIKeyATHKFBRJMNAAJI-SQWYCQTGSA-N
XLogP2.78
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

(2R,3R,5S,6R)-6-(2,5-dimethoxy-3-nitrophenyl)-2,6-dimethoxy-5-methylhexane-1,3-diol
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(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol
CID 11079906
1-(dimethoxymethyl)-2,5-dimethoxy-3-nitrobenzene
CID 11821231
(E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal
CID 50993243
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate
CID 10078591
methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate
CID 10390739
3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine
CID 171474994
2-[ethoxy(methoxy)methyl]-4-methoxy-1-nitrobenzene
CID 145139314
[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 129411470
2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine
CID 10934571
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600

Frequently Asked Questions

What is the IUPAC name of CID 135048660?
The IUPAC name of CID 135048660 (CID 135048660) is not available.
What is the SMILES notation for CID 135048660?
The canonical SMILES for CID 135048660 is COc1cc([C@H](OC)[C@@H](C)C[C@@H]2[B]OC[C@H]2OC)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of CID 135048660?
The InChIKey is ATHKFBRJMNAAJI-SQWYCQTGSA-N. The full InChI is InChI=1S/C17H25BNO7/c1-10(6-13-15(23-3)9-26-18-13)16(24-4)12-7-11(22-2)8-14(19(20)21)17(12)25-5/h7-8,10,13,15-16H,6,9H2,1-5H3/t10-,13-,15+,16+/m0/s1.
What are the key properties of CID 135048660?
CID 135048660 has a molecular weight of 366.20 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135048660 is sourced from PubChem (CID 135048660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).