(NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine

C11H13N3O — CID 13267878

IUPAC(NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESC/C(CCn1cnc2ccccc21)=N\O
InChIInChI=1S/C11H13N3O/c1-9(13-15)6-7-14-8-12-10-4-2-3-5-11(10)14/h2-5,8,15H,6-7H2,1H3/b13-9+
InChIKeyCMUSASQANPCZKH-UKTHLTGXSA-N
MW203.25 g/mol
LogP2.28
Rot. Bonds3

About (NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine

(NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine (PubChem CID 13267878) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is (NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine
PubChem CID13267878
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name(NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESC/C(CCn1cnc2ccccc21)=N\O
InChIInChI=1S/C11H13N3O/c1-9(13-15)6-7-14-8-12-10-4-2-3-5-11(10)14/h2-5,8,15H,6-7H2,1H3/b13-9+
InChIKeyCMUSASQANPCZKH-UKTHLTGXSA-N
XLogP2.28
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 135077117
2-(benzimidazol-1-yl)ethyl-hydroxy-dimethylazanium
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CID 142164287
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
1-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl]benzimidazole
CID 2871878
2-[3-(benzimidazol-1-yl)propanoyl-ethylamino]acetic acid
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2-hydroxyethyl 3-(benzimidazol-1-yl)propanoate
CID 54016386
1-[2-(3-methylbut-2-enoxy)ethyl]benzimidazole
CID 140992644
3-(benzimidazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 25349690
3-(benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 36838359
1-(2-phenylethyl)benzimidazole;hydrochloride
CID 54604941
1-(6-chlorohexyl)benzimidazole
CID 62228178

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine (CID 13267878) is (NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine is C/C(CCn1cnc2ccccc21)=N\O.
What is the InChIKey of (NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The InChIKey is CMUSASQANPCZKH-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H13N3O/c1-9(13-15)6-7-14-8-12-10-4-2-3-5-11(10)14/h2-5,8,15H,6-7H2,1H3/b13-9+.
What are the key properties of (NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine?
(NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine has a molecular weight of 203.25 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[4-(benzimidazol-1-yl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 13267878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).