CID 174317395

C8H6BNO4 — CID 174317395

IUPAC—
SMILES[B]CC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H6BNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
InChIKeyLRZSEHZWJKQJBE-UHFFFAOYSA-N
MW190.95 g/mol
LogP1.09
Rot. Bonds3

About CID 174317395

CID 174317395 (PubChem CID 174317395) has the molecular formula C8H6BNO4 and a molecular weight of 190.95 g/mol.

Molecular Properties

Compound NameCID 174317395
PubChem CID174317395
Molecular FormulaC8H6BNO4
Molecular Weight190.95 g/mol
Exact Mass191.04
IUPAC Name—
SMILES[B]CC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H6BNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
InChIKeyLRZSEHZWJKQJBE-UHFFFAOYSA-N
XLogP1.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.95
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate
CID 88551647
sodium (4-nitrophenyl) carbonate
CID 172808838
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) hexacosanoate
CID 10907416
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808

Frequently Asked Questions

What is the IUPAC name of CID 174317395?
The IUPAC name of CID 174317395 (CID 174317395) is not available.
What is the SMILES notation for CID 174317395?
The canonical SMILES for CID 174317395 is [B]CC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of CID 174317395?
The InChIKey is LRZSEHZWJKQJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2.
What are the key properties of CID 174317395?
CID 174317395 has a molecular weight of 190.95 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174317395 is sourced from PubChem (CID 174317395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).