CID 157167045

C17H20B3N3NaO9 — CID 157167045

IUPAC—
SMILESC=O.CNc1cc(B(O)O)cc(C(=O)O)c1.Nc1cc(B(O)O)cc(C(=O)O)c1.[B].[C-]#N.[Na+]
InChIInChI=1S/C8H10BNO4.C7H8BNO4.CN.CH2O.B.Na/c1-10-7-3-5(8(11)12)2-6(4-7)9(13)14;9-6-2-4(7(10)11)1-5(3-6)8(12)13;2*1-2;;/h2-4,10,13-14H,1H3,(H,11,12);1-3,12-13H,9H2,(H,10,11);;1H2;;/q;;-1;;;+1
InChIKeyRJNWQEKAQSIZJV-UHFFFAOYSA-N
MW465.79 g/mol
LogP-5.71
Rot. Bonds5

About CID 157167045

CID 157167045 (PubChem CID 157167045) has the molecular formula C17H20B3N3NaO9 and a molecular weight of 465.79 g/mol.

Molecular Properties

Compound NameCID 157167045
PubChem CID157167045
Molecular FormulaC17H20B3N3NaO9
Molecular Weight465.79 g/mol
Exact Mass466.14
IUPAC Name—
SMILESC=O.CNc1cc(B(O)O)cc(C(=O)O)c1.Nc1cc(B(O)O)cc(C(=O)O)c1.[B].[C-]#N.[Na+]
InChIInChI=1S/C8H10BNO4.C7H8BNO4.CN.CH2O.B.Na/c1-10-7-3-5(8(11)12)2-6(4-7)9(13)14;9-6-2-4(7(10)11)1-5(3-6)8(12)13;2*1-2;;/h2-4,10,13-14H,1H3,(H,11,12);1-3,12-13H,9H2,(H,10,11);;1H2;;/q;;-1;;;+1
InChIKeyRJNWQEKAQSIZJV-UHFFFAOYSA-N
XLogP-5.71
TPSA234.43 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.79
LogP ≤ 5-5.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid
CID 74890396
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid
CID 122225554
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
[3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid
CID 57487814
3-(methylamino)-5-(propan-2-ylamino)benzoic acid
CID 129261786
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3-amino-5-hydroxybenzoic acid;fluoromethane
CID 143667983
3-amino-5-(difluoromethoxy)benzoic acid
CID 167715901
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
[3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
CID 143045579

Frequently Asked Questions

What is the IUPAC name of CID 157167045?
The IUPAC name of CID 157167045 (CID 157167045) is not available.
What is the SMILES notation for CID 157167045?
The canonical SMILES for CID 157167045 is C=O.CNc1cc(B(O)O)cc(C(=O)O)c1.Nc1cc(B(O)O)cc(C(=O)O)c1.[B].[C-]#N.[Na+].
What is the InChIKey of CID 157167045?
The InChIKey is RJNWQEKAQSIZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO4.C7H8BNO4.CN.CH2O.B.Na/c1-10-7-3-5(8(11)12)2-6(4-7)9(13)14;9-6-2-4(7(10)11)1-5(3-6)8(12)13;2*1-2;;/h2-4,10,13-14H,1H3,(H,11,12);1-3,12-13H,9H2,(H,10,11);;1H2;;/q;;-1;;;+1.
What are the key properties of CID 157167045?
CID 157167045 has a molecular weight of 465.79 g/mol, XLogP of -5.71, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157167045 is sourced from PubChem (CID 157167045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).