2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline

C16H14ClN3O2 — CID 174633533

IUPAC2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline
SMILESNC1CC1=O.Nc1ccc(Cl)cc1-c1nc2ccccc2o1
InChIInChI=1S/C13H9ClN2O.C3H5NO/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)17-13;4-2-1-3(2)5/h1-7H,15H2;2H,1,4H2
InChIKeyPQJNQBVJDFOXJE-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.02
Rot. Bonds1

About 2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline

2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline (PubChem CID 174633533) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline.

Molecular Properties

Compound Name2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline
PubChem CID174633533
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline
SMILESNC1CC1=O.Nc1ccc(Cl)cc1-c1nc2ccccc2o1
InChIInChI=1S/C13H9ClN2O.C3H5NO/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)17-13;4-2-1-3(2)5/h1-7H,15H2;2H,1,4H2
InChIKeyPQJNQBVJDFOXJE-UHFFFAOYSA-N
XLogP3.02
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-1,3-benzoxazol-2-yl)naphthalen-2-amine
CID 28896820
4-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;4-chloro-2-([1,3]oxazolo[5,4-b]pyridin-2-yl)aniline;4-chloro-2-([1,3]oxazolo[4,5-c]pyridin-2-yl)aniline;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;2-([1,3]oxazolo[5,4-b]pyridin-2-yl)aniline;2-([1,3]oxazolo[4,5-c]pyridin-2-yl)aniline
CID 159330620
4-chloro-2-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 114765012
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine
CID 168953701
4-chloro-2-(4,5-dimethyl-1,3-oxazol-2-yl)aniline
CID 82473101
3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 81433215
5-chloro-2-(2,5-dichlorophenyl)-1,3-benzoxazole
CID 95911053
2-[3-(3-chlorophenyl)phenyl]-1,3-benzoxazole
CID 166583056
5-(2-amino-5-chlorophenyl)-3H-1,3,4-oxadiazol-2-one
CID 13167828
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
CID 142810900
2-(2,3,4-trifluorophenyl)-1,3-benzoxazole
CID 22625179

Frequently Asked Questions

What is the IUPAC name of 2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline?
The IUPAC name of 2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline (CID 174633533) is 2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline.
What is the SMILES notation for 2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline?
The canonical SMILES for 2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline is NC1CC1=O.Nc1ccc(Cl)cc1-c1nc2ccccc2o1.
What is the InChIKey of 2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline?
The InChIKey is PQJNQBVJDFOXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O.C3H5NO/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)17-13;4-2-1-3(2)5/h1-7H,15H2;2H,1,4H2.
What are the key properties of 2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline?
2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline has a molecular weight of 315.76 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline is sourced from PubChem (CID 174633533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).