6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one

C10H13N3O2 — CID 115425024

IUPAC6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
SMILESCCCNc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C10H13N3O2/c1-2-3-12-7-5-8-9(4-6(7)11)15-10(14)13-8/h4-5,12H,2-3,11H2,1H3,(H,13,14)
InChIKeyMCTPWEKPBZFYJE-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.53
Rot. Bonds3

About 6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one

6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 115425024) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
PubChem CID115425024
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
SMILESCCCNc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C10H13N3O2/c1-2-3-12-7-5-8-9(4-6(7)11)15-10(14)13-8/h4-5,12H,2-3,11H2,1H3,(H,13,14)
InChIKeyMCTPWEKPBZFYJE-UHFFFAOYSA-N
XLogP1.53
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
CID 83116004
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106243226
6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one
CID 106308875
6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 113307409
6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106250680
6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 106104023
6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425138
6-amino-5-[(1-propylpiperidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115425364
6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425272
6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 113307392

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one (CID 115425024) is 6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one is CCCNc1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is MCTPWEKPBZFYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-2-3-12-7-5-8-9(4-6(7)11)15-10(14)13-8/h4-5,12H,2-3,11H2,1H3,(H,13,14).
What are the key properties of 6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 207.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).