6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one

C14H12BrN3O2 — CID 115425138

IUPAC6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCc1ccc(Br)cc1
InChIInChI=1S/C14H12BrN3O2/c15-9-3-1-8(2-4-9)7-17-11-6-12-13(5-10(11)16)20-14(19)18-12/h1-6,17H,7,16H2,(H,18,19)
InChIKeyHQRJBAIHHNANLV-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.08
Rot. Bonds3

About 6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one

6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 115425138) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID115425138
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCc1ccc(Br)cc1
InChIInChI=1S/C14H12BrN3O2/c15-9-3-1-8(2-4-9)7-17-11-6-12-13(5-10(11)16)20-14(19)18-12/h1-6,17H,7,16H2,(H,18,19)
InChIKeyHQRJBAIHHNANLV-UHFFFAOYSA-N
XLogP3.08
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.08
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-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one
CID 107231797
6-amino-5-[(3-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425072
6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 113307392
6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425272
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
CID 83116004
4-bromo-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]benzamide
CID 110786482
6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one
CID 115425809
6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057
6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one
CID 106308875
3-amino-4-[(4-bromophenyl)methylamino]phenol
CID 90415269

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one (CID 115425138) is 6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1NCc1ccc(Br)cc1.
What is the InChIKey of 6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is HQRJBAIHHNANLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c15-9-3-1-8(2-4-9)7-17-11-6-12-13(5-10(11)16)20-14(19)18-12/h1-6,17H,7,16H2,(H,18,19).
What are the key properties of 6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 334.17 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).