CID 160513351

C9H11BNO4 — CID 160513351

IUPAC—
SMILESO=C(O)[C@H](Cc1ccccc1)N(O)O.[B]
InChIInChI=1S/C9H11NO4.B/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;/h1-5,8,13-14H,6H2,(H,11,12);/t8-;/m0./s1
InChIKeyQTIFFCZNKVANIV-QRPNPIFTSA-N
MW208.00 g/mol
LogP0.38
Rot. Bonds4

About CID 160513351

CID 160513351 (PubChem CID 160513351) has the molecular formula C9H11BNO4 and a molecular weight of 208.00 g/mol.

Molecular Properties

Compound NameCID 160513351
PubChem CID160513351
Molecular FormulaC9H11BNO4
Molecular Weight208.00 g/mol
Exact Mass208.08
IUPAC Name—
SMILESO=C(O)[C@H](Cc1ccccc1)N(O)O.[B]
InChIInChI=1S/C9H11NO4.B/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;/h1-5,8,13-14H,6H2,(H,11,12);/t8-;/m0./s1
InChIKeyQTIFFCZNKVANIV-QRPNPIFTSA-N
XLogP0.38
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.00
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
CID 174675777
(2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 46878439
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792

Frequently Asked Questions

What is the IUPAC name of CID 160513351?
The IUPAC name of CID 160513351 (CID 160513351) is not available.
What is the SMILES notation for CID 160513351?
The canonical SMILES for CID 160513351 is O=C(O)[C@H](Cc1ccccc1)N(O)O.[B].
What is the InChIKey of CID 160513351?
The InChIKey is QTIFFCZNKVANIV-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO4.B/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;/h1-5,8,13-14H,6H2,(H,11,12);/t8-;/m0./s1.
What are the key properties of CID 160513351?
CID 160513351 has a molecular weight of 208.00 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160513351 is sourced from PubChem (CID 160513351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).