CID 158735382

C10H13BNO2 — CID 158735382

IUPAC—
SMILESCc1ccc(C(C)C)cc1[N+](=O)[O-].[B]
InChIInChI=1S/C10H13NO2.B/c1-7(2)9-5-4-8(3)10(6-9)11(12)13;/h4-7H,1-3H3;
InChIKeyHLVZEJFZQGCAKX-UHFFFAOYSA-N
MW190.03 g/mol
LogP2.65
Rot. Bonds2

About CID 158735382

CID 158735382 (PubChem CID 158735382) has the molecular formula C10H13BNO2 and a molecular weight of 190.03 g/mol.

Molecular Properties

Compound NameCID 158735382
PubChem CID158735382
Molecular FormulaC10H13BNO2
Molecular Weight190.03 g/mol
Exact Mass190.10
IUPAC Name—
SMILESCc1ccc(C(C)C)cc1[N+](=O)[O-].[B]
InChIInChI=1S/C10H13NO2.B/c1-7(2)9-5-4-8(3)10(6-9)11(12)13;/h4-7H,1-3H3;
InChIKeyHLVZEJFZQGCAKX-UHFFFAOYSA-N
XLogP2.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.03
LogP ≤ 52.65
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158735382?
The IUPAC name of CID 158735382 (CID 158735382) is not available.
What is the SMILES notation for CID 158735382?
The canonical SMILES for CID 158735382 is Cc1ccc(C(C)C)cc1[N+](=O)[O-].[B].
What is the InChIKey of CID 158735382?
The InChIKey is HLVZEJFZQGCAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.B/c1-7(2)9-5-4-8(3)10(6-9)11(12)13;/h4-7H,1-3H3;.
What are the key properties of CID 158735382?
CID 158735382 has a molecular weight of 190.03 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158735382 is sourced from PubChem (CID 158735382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).