CID 58385780

C9H11ClN8O2 — CID 58385780

IUPAC—
SMILES[CH]Nc1nc(N)c(C(=O)/N=C(\N)NC(=O)CN)nc1Cl
InChIInChI=1S/C9H11ClN8O2/c1-14-7-5(10)16-4(6(12)17-7)8(20)18-9(13)15-3(19)2-11/h1H,2,11H2,(H3,12,14,17)(H3,13,15,18,19,20)
InChIKeyLAALKQDNKGHOPF-UHFFFAOYSA-N
MW298.69 g/mol
LogP-1.68
Rot. Bonds3

About CID 58385780

CID 58385780 (PubChem CID 58385780) has the molecular formula C9H11ClN8O2 and a molecular weight of 298.69 g/mol.

Molecular Properties

Compound NameCID 58385780
PubChem CID58385780
Molecular FormulaC9H11ClN8O2
Molecular Weight298.69 g/mol
Exact Mass298.07
IUPAC Name—
SMILES[CH]Nc1nc(N)c(C(=O)/N=C(\N)NC(=O)CN)nc1Cl
InChIInChI=1S/C9H11ClN8O2/c1-14-7-5(10)16-4(6(12)17-7)8(20)18-9(13)15-3(19)2-11/h1H,2,11H2,(H3,12,14,17)(H3,13,15,18,19,20)
InChIKeyLAALKQDNKGHOPF-UHFFFAOYSA-N
XLogP-1.68
TPSA174.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 58385786
CID 58385786
3-amino-N-[amino-(propanoylamino)methylidene]-6-chloro-5-(methylamino)pyrazine-2-carboxamide
CID 88911387
N-[[(2-acetamidoacetyl)amino]-aminomethylidene]-3,5-diamino-6-chloropyrazine-2-carboxamide
CID 58089184
3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride
CID 57396266
3-amino-6-chloro-N-(diaminomethylidene)-5-(2H-tetrazol-5-ylmethylamino)pyrazine-2-carboxamide
CID 57401403
3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide
CID 57394421
3,5-diamino-N-[amino-(1H-imidazole-2-carbonylamino)methylidene]-6-chloropyrazine-2-carboxamide
CID 88807331
3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-methylphenyl)methylamino]pyrazine-2-carboxamide;ethane
CID 153371782
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride
CID 57392706
3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid
CID 175022867
3-amino-6-chloro-5-(ethylamino)pyrazine-2-carboxamide
CID 130008687
3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25191031

Frequently Asked Questions

What is the IUPAC name of CID 58385780?
The IUPAC name of CID 58385780 (CID 58385780) is not available.
What is the SMILES notation for CID 58385780?
The canonical SMILES for CID 58385780 is [CH]Nc1nc(N)c(C(=O)/N=C(\N)NC(=O)CN)nc1Cl.
What is the InChIKey of CID 58385780?
The InChIKey is LAALKQDNKGHOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN8O2/c1-14-7-5(10)16-4(6(12)17-7)8(20)18-9(13)15-3(19)2-11/h1H,2,11H2,(H3,12,14,17)(H3,13,15,18,19,20).
What are the key properties of CID 58385780?
CID 58385780 has a molecular weight of 298.69 g/mol, XLogP of -1.68, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58385780 is sourced from PubChem (CID 58385780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).