N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine

C8H11N3O2 — CID 653357

IUPACN-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine
SMILESCc1nc2c(n1O)CCCC2=NO
InChIInChI=1S/C8H11N3O2/c1-5-9-8-6(10-12)3-2-4-7(8)11(5)13/h12-13H,2-4H2,1H3
InChIKeyMBRAXOWMEHLJIO-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.94
Rot. Bonds

About N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine

N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine (PubChem CID 653357) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine.

Molecular Properties

Compound NameN-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine
PubChem CID653357
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC NameN-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine
SMILESCc1nc2c(n1O)CCCC2=NO
InChIInChI=1S/C8H11N3O2/c1-5-9-8-6(10-12)3-2-4-7(8)11(5)13/h12-13H,2-4H2,1H3
InChIKeyMBRAXOWMEHLJIO-UHFFFAOYSA-N
XLogP0.94
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine?
The IUPAC name of N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine (CID 653357) is N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine.
What is the SMILES notation for N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine?
The canonical SMILES for N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine is Cc1nc2c(n1O)CCCC2=NO.
What is the InChIKey of N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine?
The InChIKey is MBRAXOWMEHLJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-5-9-8-6(10-12)3-2-4-7(8)11(5)13/h12-13H,2-4H2,1H3.
What are the key properties of N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine?
N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine has a molecular weight of 181.19 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methyl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine is sourced from PubChem (CID 653357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).