CID 89217409

C11H10BN3O2 — CID 89217409

IUPAC—
SMILES[B]n1cc(-c2ccc([N+](=O)[O-])cc2)c(C)c1N
InChIInChI=1S/C11H10BN3O2/c1-7-10(6-14(12)11(7)13)8-2-4-9(5-3-8)15(16)17/h2-6H,13H2,1H3
InChIKeyMDXCBGYKGVWQSY-UHFFFAOYSA-N
MW227.03 g/mol
LogP1.89
Rot. Bonds2

About CID 89217409

CID 89217409 (PubChem CID 89217409) has the molecular formula C11H10BN3O2 and a molecular weight of 227.03 g/mol.

Molecular Properties

Compound NameCID 89217409
PubChem CID89217409
Molecular FormulaC11H10BN3O2
Molecular Weight227.03 g/mol
Exact Mass227.09
IUPAC Name—
SMILES[B]n1cc(-c2ccc([N+](=O)[O-])cc2)c(C)c1N
InChIInChI=1S/C11H10BN3O2/c1-7-10(6-14(12)11(7)13)8-2-4-9(5-3-8)15(16)17/h2-6H,13H2,1H3
InChIKeyMDXCBGYKGVWQSY-UHFFFAOYSA-N
XLogP1.89
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.03
LogP ≤ 51.89
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
6-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
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2,6-difluoro-3-(4-nitrophenyl)aniline
CID 165455095
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one
CID 171471950
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
4,5-dimethyl-3-(4-nitrophenyl)thiophen-2-amine
CID 82366104
methanamine;4-nitroaniline
CID 22708932
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
ethanol;1-methyl-4-nitrobenzene
CID 91088173
2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid
CID 69064679
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987

Frequently Asked Questions

What is the IUPAC name of CID 89217409?
The IUPAC name of CID 89217409 (CID 89217409) is not available.
What is the SMILES notation for CID 89217409?
The canonical SMILES for CID 89217409 is [B]n1cc(-c2ccc([N+](=O)[O-])cc2)c(C)c1N.
What is the InChIKey of CID 89217409?
The InChIKey is MDXCBGYKGVWQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BN3O2/c1-7-10(6-14(12)11(7)13)8-2-4-9(5-3-8)15(16)17/h2-6H,13H2,1H3.
What are the key properties of CID 89217409?
CID 89217409 has a molecular weight of 227.03 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89217409 is sourced from PubChem (CID 89217409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).