CID 134833437

C20H18BNO2P+ — CID 134833437

IUPAC—
SMILES[B][P+](c1ccccc1)(c1ccccc1)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H18BNO2P/c21-25(18-12-6-2-7-13-18,19-14-8-3-9-15-19)20(16-22(23)24)17-10-4-1-5-11-17/h1-15,20H,16H2/q+1
InChIKeyNIVHPOITFVVWBB-UHFFFAOYSA-N
MW346.16 g/mol
LogP3.76
Rot. Bonds6

About CID 134833437

CID 134833437 (PubChem CID 134833437) has the molecular formula C20H18BNO2P+ and a molecular weight of 346.16 g/mol.

Molecular Properties

Compound NameCID 134833437
PubChem CID134833437
Molecular FormulaC20H18BNO2P+
Molecular Weight346.16 g/mol
Exact Mass346.12
IUPAC Name—
SMILES[B][P+](c1ccccc1)(c1ccccc1)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H18BNO2P/c21-25(18-12-6-2-7-13-18,19-14-8-3-9-15-19)20(16-22(23)24)17-10-4-1-5-11-17/h1-15,20H,16H2/q+1
InChIKeyNIVHPOITFVVWBB-UHFFFAOYSA-N
XLogP3.76
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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nitro(phenyl)methanamine
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CID 11581097
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
2-[(1S)-2-nitro-1-phenylethyl]phenol
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(2-nitro-1-phenylethyl) formate
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(5R)-6-nitro-5-phenylhexan-3-one
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Frequently Asked Questions

What is the IUPAC name of CID 134833437?
The IUPAC name of CID 134833437 (CID 134833437) is not available.
What is the SMILES notation for CID 134833437?
The canonical SMILES for CID 134833437 is [B][P+](c1ccccc1)(c1ccccc1)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of CID 134833437?
The InChIKey is NIVHPOITFVVWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BNO2P/c21-25(18-12-6-2-7-13-18,19-14-8-3-9-15-19)20(16-22(23)24)17-10-4-1-5-11-17/h1-15,20H,16H2/q+1.
What are the key properties of CID 134833437?
CID 134833437 has a molecular weight of 346.16 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134833437 is sourced from PubChem (CID 134833437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).