4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one

C11H12N2O2 — CID 117292427

IUPAC4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one
SMILESNCC1(c2cccc3oc(=O)[nH]c23)CC1
InChIInChI=1S/C11H12N2O2/c12-6-11(4-5-11)7-2-1-3-8-9(7)13-10(14)15-8/h1-3H,4-6,12H2,(H,13,14)
InChIKeyWCLVXJUGCQGGFG-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.11
Rot. Bonds2

About 4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one

4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one (PubChem CID 117292427) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one
PubChem CID117292427
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one
SMILESNCC1(c2cccc3oc(=O)[nH]c23)CC1
InChIInChI=1S/C11H12N2O2/c12-6-11(4-5-11)7-2-1-3-8-9(7)13-10(14)15-8/h1-3H,4-6,12H2,(H,13,14)
InChIKeyWCLVXJUGCQGGFG-UHFFFAOYSA-N
XLogP1.11
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-hydroxycyclopropyl)-3H-1,3-benzoxazol-2-one
CID 117282170
4-[1-(aminomethyl)cyclohexyl]-1,3-dihydrobenzimidazol-2-one
CID 117365497
4-(2-hydroxyethyl)-3H-1,3-benzoxazol-2-one
CID 117277918
4-(3-hydroxypropyl)-3H-1,3-benzoxazol-2-one
CID 19086896
2-[1-(aminomethyl)cyclopropyl]aniline
CID 82275316
[1-(1H-indol-7-yl)cyclohexyl]methanamine
CID 96801849
molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one
CID 145188279
9-amino-1H-benzo[e][1,3]benzoxazol-2-one
CID 57163944
[1-(1-benzofuran-3-yl)cyclopentyl]methanamine
CID 82613639
[1-(2-chlorophenyl)cyclopropyl]methanamine;hydrochloride
CID 46736468
[1-(3-chloro-1H-indol-7-yl)cyclohexyl]methanamine
CID 117411533
2-[1-(aminomethyl)cyclopentyl]-6-ethylphenol
CID 117313437

Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one (CID 117292427) is 4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one is NCC1(c2cccc3oc(=O)[nH]c23)CC1.
What is the InChIKey of 4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WCLVXJUGCQGGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-6-11(4-5-11)7-2-1-3-8-9(7)13-10(14)15-8/h1-3H,4-6,12H2,(H,13,14).
What are the key properties of 4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one?
4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 204.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 117292427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).