CID 170967863

C10H10BClN3U- — CID 170967863

IUPAC—
SMILES[B]c1cc2cnc(Cl)cc2nc1NC.[CH3-].[U]
InChIInChI=1S/C9H7BClN3.CH3.U/c1-12-9-6(10)2-5-4-13-8(11)3-7(5)14-9;;/h2-4H,1H3,(H,12,14);1H3;/q;-1;
InChIKeyNUJVHNOHEFWIOB-UHFFFAOYSA-N
MW456.51 g/mol
LogP1.57
Rot. Bonds1

About CID 170967863

CID 170967863 (PubChem CID 170967863) has the molecular formula C10H10BClN3U- and a molecular weight of 456.51 g/mol.

Molecular Properties

Compound NameCID 170967863
PubChem CID170967863
Molecular FormulaC10H10BClN3U-
Molecular Weight456.51 g/mol
Exact Mass456.12
IUPAC Name—
SMILES[B]c1cc2cnc(Cl)cc2nc1NC.[CH3-].[U]
InChIInChI=1S/C9H7BClN3.CH3.U/c1-12-9-6(10)2-5-4-13-8(11)3-7(5)14-9;;/h2-4H,1H3,(H,12,14);1H3;/q;-1;
InChIKeyNUJVHNOHEFWIOB-UHFFFAOYSA-N
XLogP1.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 170968311
CID 170968311
3-chloro-N-methylisoquinolin-7-amine
CID 121228891
3-chloro-N-methylisoquinolin-6-amine
CID 121228890
2-bromo-7-chloro-1,6-naphthyridine
CID 138754733
6-chloro-N,4-dimethylpyridin-3-amine
CID 58354941
3,5-dichloro-N-methylpyridin-2-amine;hydrochloride
CID 159350440
3-bromo-7-chloro-1,6-naphthyridine-2-carboxylic acid
CID 171555659
3-bromo-2-chloro-N-methyl-1,6-naphthyridin-7-amine
CID 169074753
3-bromo-5-chloro-N-methylpyridin-2-amine
CID 51356623
2-chloro-5-fluoro-N-methylpyridin-4-amine
CID 118992251
3-chloro-7-methyl-2,6-naphthyridine
CID 163219656
3-chloro-7-methylsulfanylisoquinoline
CID 171157638

Frequently Asked Questions

What is the IUPAC name of CID 170967863?
The IUPAC name of CID 170967863 (CID 170967863) is not available.
What is the SMILES notation for CID 170967863?
The canonical SMILES for CID 170967863 is [B]c1cc2cnc(Cl)cc2nc1NC.[CH3-].[U].
What is the InChIKey of CID 170967863?
The InChIKey is NUJVHNOHEFWIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BClN3.CH3.U/c1-12-9-6(10)2-5-4-13-8(11)3-7(5)14-9;;/h2-4H,1H3,(H,12,14);1H3;/q;-1;.
What are the key properties of CID 170967863?
CID 170967863 has a molecular weight of 456.51 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170967863 is sourced from PubChem (CID 170967863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).