CID 58499084

C10H11BN3 — CID 58499084

IUPAC—
SMILES[B]=c1c(=C)[nH]c2cc(C(C)C)nnc12
InChIInChI=1S/C10H11BN3/c1-5(2)7-4-8-10(14-13-7)9(11)6(3)12-8/h4-5,12H,3H2,1-2H3
InChIKeyPMHDLXPYEHZZLV-UHFFFAOYSA-N
MW184.03 g/mol
LogP0.91
Rot. Bonds1

About CID 58499084

CID 58499084 (PubChem CID 58499084) has the molecular formula C10H11BN3 and a molecular weight of 184.03 g/mol.

Molecular Properties

Compound NameCID 58499084
PubChem CID58499084
Molecular FormulaC10H11BN3
Molecular Weight184.03 g/mol
Exact Mass184.10
IUPAC Name—
SMILES[B]=c1c(=C)[nH]c2cc(C(C)C)nnc12
InChIInChI=1S/C10H11BN3/c1-5(2)7-4-8-10(14-13-7)9(11)6(3)12-8/h4-5,12H,3H2,1-2H3
InChIKeyPMHDLXPYEHZZLV-UHFFFAOYSA-N
XLogP0.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.03
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-Difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine
CID 118364274
CID 58499098
CID 58499098
3-Propan-2-yl-5,7-dihydropyrrolo[3,2-c]pyridazin-6-one
CID 122697315
3,6,7-trimethyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridazine
CID 130335702
(6E,7E)-3,4-bis(ethenyl)-6-ethylidene-7-prop-2-enylidene-5H-pyrrolo[3,2-c]pyridazine;ethane;propane
CID 144113357
3,4-bis(ethenyl)-8-methyl-7,8-dihydro-5H-pyridazino[4,3-b]indole;ethane
CID 144113476
3,5-Dimethyl-6,7-dihydropyrrolo[3,2-c]pyridazine
CID 176683399
4,7-di(propan-2-yl)-2,3-dihydro-1H-pyrrolo[2,3-d]pyridazine
CID 177071238
Ethane;5-methyl-3-propan-2-yl-6,7-dihydropyrrolo[3,2-c]pyridazine
CID 178983503
Ethane;5-ethyl-3-propan-2-yl-6,7-dihydropyrrolo[3,2-c]pyridazine
CID 178983848
3,5-Ditert-butyl-6,7-dihydropyrrolo[3,2-c]pyridazine
CID 179018335
3-Cyclopropyl-1-phenyl-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine
CID 84647348

Frequently Asked Questions

What is the IUPAC name of CID 58499084?
The IUPAC name of CID 58499084 (CID 58499084) is not available.
What is the SMILES notation for CID 58499084?
The canonical SMILES for CID 58499084 is [B]=c1c(=C)[nH]c2cc(C(C)C)nnc12.
What is the InChIKey of CID 58499084?
The InChIKey is PMHDLXPYEHZZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BN3/c1-5(2)7-4-8-10(14-13-7)9(11)6(3)12-8/h4-5,12H,3H2,1-2H3.
What are the key properties of CID 58499084?
CID 58499084 has a molecular weight of 184.03 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58499084 is sourced from PubChem (CID 58499084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).