6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one

C10H14N4O2 — CID 115261171

IUPAC6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESNNCNCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H14N4O2/c11-13-6-12-4-3-7-1-2-8-9(5-7)16-10(15)14-8/h1-2,5,12-13H,3-4,6,11H2,(H,14,15)
InChIKeyMRLWIEJMVDOYKG-UHFFFAOYSA-N
MW222.25 g/mol
LogP-0.33
Rot. Bonds5

About 6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one

6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115261171) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID115261171
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESNNCNCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H14N4O2/c11-13-6-12-4-3-7-1-2-8-9(5-7)16-10(15)14-8/h1-2,5,12-13H,3-4,6,11H2,(H,14,15)
InChIKeyMRLWIEJMVDOYKG-UHFFFAOYSA-N
XLogP-0.33
TPSA96.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115198782
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
2-hydroxy-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 115140966
6-[2-[2-(ethylamino)ethyl-methylamino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115206125
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-[2-(cyclopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 82262244
5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115262276
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
2-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]benzamide
CID 110792059

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one (CID 115261171) is 6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one is NNCNCCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is MRLWIEJMVDOYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c11-13-6-12-4-3-7-1-2-8-9(5-7)16-10(15)14-8/h1-2,5,12-13H,3-4,6,11H2,(H,14,15).
What are the key properties of 6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 222.25 g/mol, XLogP of -0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115261171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).