[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea

C14H12N4O2 — CID 11265647

IUPAC[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea
SMILESNC(=O)Nc1ccc(-c2cccc3onc(N)c23)cc1
InChIInChI=1S/C14H12N4O2/c15-13-12-10(2-1-3-11(12)20-18-13)8-4-6-9(7-5-8)17-14(16)19/h1-7H,(H2,15,18)(H3,16,17,19)
InChIKeyQKEZZTSUDGCSDM-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.57
Rot. Bonds2

About [4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea

[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea (PubChem CID 11265647) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is [4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea
PubChem CID11265647
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea
SMILESNC(=O)Nc1ccc(-c2cccc3onc(N)c23)cc1
InChIInChI=1S/C14H12N4O2/c15-13-12-10(2-1-3-11(12)20-18-13)8-4-6-9(7-5-8)17-14(16)19/h1-7H,(H2,15,18)(H3,16,17,19)
InChIKeyQKEZZTSUDGCSDM-UHFFFAOYSA-N
XLogP2.57
TPSA107.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 9928737
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(4-methylphenyl)urea
CID 11152545
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[4-(trifluoromethoxy)phenyl]urea
CID 11189551
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 11235290
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-methoxyphenyl)urea
CID 11257328
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-fluorophenyl)urea
CID 11268446
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-difluorophenyl)urea
CID 11280431
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11304968
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(4-fluorophenyl)urea
CID 11325920
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 11327388
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(2-fluorophenyl)urea
CID 11337407
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-bromophenyl)urea
CID 11373591

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea?
The IUPAC name of [4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea (CID 11265647) is [4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea.
What is the SMILES notation for [4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea?
The canonical SMILES for [4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea is NC(=O)Nc1ccc(-c2cccc3onc(N)c23)cc1.
What is the InChIKey of [4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea?
The InChIKey is QKEZZTSUDGCSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-13-12-10(2-1-3-11(12)20-18-13)8-4-6-9(7-5-8)17-14(16)19/h1-7H,(H2,15,18)(H3,16,17,19).
What are the key properties of [4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea?
[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea has a molecular weight of 268.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-1,2-benzoxazol-4-yl)phenyl]urea is sourced from PubChem (CID 11265647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).