3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one

C14H11ClN2O2 — CID 62100918

IUPAC3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
SMILESNc1cc(Cl)ccc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C14H11ClN2O2/c15-10-6-5-9(11(16)7-10)8-17-12-3-1-2-4-13(12)19-14(17)18/h1-7H,8,16H2
InChIKeyWKVVRSARIBWLDR-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.88
Rot. Bonds2

About 3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one

3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 62100918) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID62100918
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
SMILESNc1cc(Cl)ccc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C14H11ClN2O2/c15-10-6-5-9(11(16)7-10)8-17-12-3-1-2-4-13(12)19-14(17)18/h1-7H,8,16H2
InChIKeyWKVVRSARIBWLDR-UHFFFAOYSA-N
XLogP2.88
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one
CID 64765748
3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one
CID 62470052
3-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-benzoxazol-2-one
CID 17451250
2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 8986663
3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 114862472
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-2-one
CID 2744505
3-[(6-chloropyridazin-3-yl)methyl]-1,3-benzoxazol-2-one
CID 104513870
3-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one
CID 53210082
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one
CID 80664476
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one
CID 18870532
3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 65325780

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one (CID 62100918) is 3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one is Nc1cc(Cl)ccc1Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is WKVVRSARIBWLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c15-10-6-5-9(11(16)7-10)8-17-12-3-1-2-4-13(12)19-14(17)18/h1-7H,8,16H2.
What are the key properties of 3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one?
3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 274.71 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 62100918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).