CID 90126367

C7H5BFNO2 — CID 90126367

IUPAC—
SMILES[B]Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C7H5BFNO2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,4H2
InChIKeyNJBLYDMZUQPUTF-UHFFFAOYSA-N
MW164.93 g/mol
LogP1.40
Rot. Bonds2

About CID 90126367

CID 90126367 (PubChem CID 90126367) has the molecular formula C7H5BFNO2 and a molecular weight of 164.93 g/mol.

Molecular Properties

Compound NameCID 90126367
PubChem CID90126367
Molecular FormulaC7H5BFNO2
Molecular Weight164.93 g/mol
Exact Mass165.04
IUPAC Name—
SMILES[B]Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C7H5BFNO2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,4H2
InChIKeyNJBLYDMZUQPUTF-UHFFFAOYSA-N
XLogP1.40
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.93
LogP ≤ 51.40
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

2-(2-fluoro-5-nitrophenyl)acetaldehyde
CID 87087844
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
1-(2-fluoro-5-nitrophenyl)-2-methylpropane-2-sulfonamide
CID 129030640
1-[(2-fluoro-5-nitrophenyl)methyl]-2-phenylhydrazine
CID 169384410
1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene
CID 63269550
2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide
CID 104513116
[2-[(5-chloro-2-fluorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 103046384
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 86673337
3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide
CID 138012759
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212590

Frequently Asked Questions

What is the IUPAC name of CID 90126367?
The IUPAC name of CID 90126367 (CID 90126367) is not available.
What is the SMILES notation for CID 90126367?
The canonical SMILES for CID 90126367 is [B]Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of CID 90126367?
The InChIKey is NJBLYDMZUQPUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BFNO2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,4H2.
What are the key properties of CID 90126367?
CID 90126367 has a molecular weight of 164.93 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90126367 is sourced from PubChem (CID 90126367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).