CID 170973569

C9H11BN2O2 — CID 170973569

IUPAC—
SMILES[B]c1cc(C[C@@H](N)C(=O)O)ccc1N
InChIInChI=1S/C9H11BN2O2/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m1/s1
InChIKeySEGBHBAITHUIQP-MRVPVSSYSA-N
MW190.01 g/mol
LogP-0.98
Rot. Bonds3

About CID 170973569

CID 170973569 (PubChem CID 170973569) has the molecular formula C9H11BN2O2 and a molecular weight of 190.01 g/mol.

Molecular Properties

Compound NameCID 170973569
PubChem CID170973569
Molecular FormulaC9H11BN2O2
Molecular Weight190.01 g/mol
Exact Mass190.09
IUPAC Name—
SMILES[B]c1cc(C[C@@H](N)C(=O)O)ccc1N
InChIInChI=1S/C9H11BN2O2/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m1/s1
InChIKeySEGBHBAITHUIQP-MRVPVSSYSA-N
XLogP-0.98
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.01
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
(2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid
CID 88757586
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642

Frequently Asked Questions

What is the IUPAC name of CID 170973569?
The IUPAC name of CID 170973569 (CID 170973569) is not available.
What is the SMILES notation for CID 170973569?
The canonical SMILES for CID 170973569 is [B]c1cc(C[C@@H](N)C(=O)O)ccc1N.
What is the InChIKey of CID 170973569?
The InChIKey is SEGBHBAITHUIQP-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11BN2O2/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m1/s1.
What are the key properties of CID 170973569?
CID 170973569 has a molecular weight of 190.01 g/mol, XLogP of -0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170973569 is sourced from PubChem (CID 170973569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).