CID 174075821

C9H12BN2 — CID 174075821

IUPAC—
SMILESC=Cc1ccc([B]N)cc1NC
InChIInChI=1S/C9H12BN2/c1-3-7-4-5-8(10-11)6-9(7)12-2/h3-6,12H,1,11H2,2H3
InChIKeyMKUHZVCWRJGGOP-UHFFFAOYSA-N
MW159.02 g/mol
LogP0.57
Rot. Bonds3

About CID 174075821

CID 174075821 (PubChem CID 174075821) has the molecular formula C9H12BN2 and a molecular weight of 159.02 g/mol.

Molecular Properties

Compound NameCID 174075821
PubChem CID174075821
Molecular FormulaC9H12BN2
Molecular Weight159.02 g/mol
Exact Mass159.11
IUPAC Name—
SMILESC=Cc1ccc([B]N)cc1NC
InChIInChI=1S/C9H12BN2/c1-3-7-4-5-8(10-11)6-9(7)12-2/h3-6,12H,1,11H2,2H3
InChIKeyMKUHZVCWRJGGOP-UHFFFAOYSA-N
XLogP0.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.02
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-ethenyl-3-(methylamino)phenyl]boronic acid
CID 145270482
2-ethenyl-N-methyl-5-(methylaminosulfanyl)aniline
CID 162743510
2-ethenyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 169168599
2-chloro-5-ethenyl-N-methylpyridin-4-amine
CID 144806853
(2-ethenyl-5-methylphenyl)hydrazine
CID 89194075
[3-ethenyl-4-(methylamino)phenyl]boronic acid
CID 143196109
1-[4-ethenyl-3-(methylamino)phenyl]-3-methylbenzimidazol-2-one
CID 167056336
ethane;3-ethenyl-4-(methylamino)benzoic acid
CID 145311632
2-ethenyl-5-fluoro-4-methoxy-N-methylaniline
CID 122519559
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethenyl-N-methylaniline
CID 143738606
3,4-bis(ethenyl)aniline;ethane
CID 142131680
2-[(E)-but-1-enyl]-N,5-dimethylaniline
CID 170285735

Frequently Asked Questions

What is the IUPAC name of CID 174075821?
The IUPAC name of CID 174075821 (CID 174075821) is not available.
What is the SMILES notation for CID 174075821?
The canonical SMILES for CID 174075821 is C=Cc1ccc([B]N)cc1NC.
What is the InChIKey of CID 174075821?
The InChIKey is MKUHZVCWRJGGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN2/c1-3-7-4-5-8(10-11)6-9(7)12-2/h3-6,12H,1,11H2,2H3.
What are the key properties of CID 174075821?
CID 174075821 has a molecular weight of 159.02 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174075821 is sourced from PubChem (CID 174075821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).