CID 90980155

C8H12BN — CID 90980155

IUPAC—
SMILESCC.[B]c1ccc(N)cc1
InChIInChI=1S/C6H6BN.C2H6/c7-5-1-3-6(8)4-2-5;1-2/h1-4H,8H2;1-2H3
InChIKeyGTZNEDONHJZGFM-UHFFFAOYSA-N
MW133.00 g/mol
LogP1.09
Rot. Bonds

About CID 90980155

CID 90980155 (PubChem CID 90980155) has the molecular formula C8H12BN and a molecular weight of 133.00 g/mol.

Molecular Properties

Compound NameCID 90980155
PubChem CID90980155
Molecular FormulaC8H12BN
Molecular Weight133.00 g/mol
Exact Mass133.11
IUPAC Name—
SMILESCC.[B]c1ccc(N)cc1
InChIInChI=1S/C6H6BN.C2H6/c7-5-1-3-6(8)4-2-5;1-2/h1-4H,8H2;1-2H3
InChIKeyGTZNEDONHJZGFM-UHFFFAOYSA-N
XLogP1.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.00
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzene-1,4-diamine;ethane;methane
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benzene-1,4-diamine;methane
CID 158825195
benzene-1,4-diamine;nickel
CID 87271840
ethane;4-iodoaniline
CID 91398425
azane;benzene-1,4-diamine;dihydrochloride
CID 70409738
ethane;4-(4-methylphenyl)aniline
CID 142892908
benzene-1,4-diamine;butane
CID 67434753
ethane;4-methoxyaniline
CID 144603339
ethane;4-methylaniline;molecular hydrogen;hydrate
CID 144555420
4-methylaniline;trihydrofluoride
CID 70169513
4-methylaniline trifluoride
CID 22627679
4-(4-aminophenyl)aniline;chloromethane
CID 174340925

Frequently Asked Questions

What is the IUPAC name of CID 90980155?
The IUPAC name of CID 90980155 (CID 90980155) is not available.
What is the SMILES notation for CID 90980155?
The canonical SMILES for CID 90980155 is CC.[B]c1ccc(N)cc1.
What is the InChIKey of CID 90980155?
The InChIKey is GTZNEDONHJZGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BN.C2H6/c7-5-1-3-6(8)4-2-5;1-2/h1-4H,8H2;1-2H3.
What are the key properties of CID 90980155?
CID 90980155 has a molecular weight of 133.00 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90980155 is sourced from PubChem (CID 90980155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).