6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one

C10H13N3O2 — CID 116855628

IUPAC6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one
SMILESCC(N)(CN)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H13N3O2/c1-10(12,5-11)6-2-3-7-8(4-6)15-9(14)13-7/h2-4H,5,11-12H2,1H3,(H,13,14)
InChIKeyVABFXNDZFIGTRA-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.25
Rot. Bonds2

About 6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one

6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 116855628) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one
PubChem CID116855628
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one
SMILESCC(N)(CN)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H13N3O2/c1-10(12,5-11)6-2-3-7-8(4-6)15-9(14)13-7/h2-4H,5,11-12H2,1H3,(H,13,14)
InChIKeyVABFXNDZFIGTRA-UHFFFAOYSA-N
XLogP0.25
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one
CID 115262609
6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one
CID 116934795
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-(3-aminoprop-1-enyl)-3H-1,3-benzoxazol-2-one
CID 169463735
5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116839450
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
5-(2-hydroxypropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 117283453
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one (CID 116855628) is 6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one is CC(N)(CN)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is VABFXNDZFIGTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-10(12,5-11)6-2-3-7-8(4-6)15-9(14)13-7/h2-4H,5,11-12H2,1H3,(H,13,14).
What are the key properties of 6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one?
6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 207.23 g/mol, XLogP of 0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116855628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).