molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one

C10H13NO2 — CID 145188279

IUPACmolecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one
SMILESCCCc1cccc2oc(=O)[nH]c12.[H][H]
InChIInChI=1S/C10H11NO2.H2/c1-2-4-7-5-3-6-8-9(7)11-10(12)13-8;/h3,5-6H,2,4H2,1H3,(H,11,12);1H
InChIKeyKLJNYJDIODEIFF-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.32
Rot. Bonds2

About molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one

molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one (PubChem CID 145188279) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Namemolecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one
PubChem CID145188279
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemolecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one
SMILESCCCc1cccc2oc(=O)[nH]c12.[H][H]
InChIInChI=1S/C10H11NO2.H2/c1-2-4-7-5-3-6-8-9(7)11-10(12)13-8;/h3,5-6H,2,4H2,1H3,(H,11,12);1H
InChIKeyKLJNYJDIODEIFF-UHFFFAOYSA-N
XLogP2.32
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-hydroxyethyl)-3H-1,3-benzoxazol-2-one
CID 117277918
4-(3-hydroxypropyl)-3H-1,3-benzoxazol-2-one
CID 19086896
4-(2-hydroxypropyl)-3H-1,3-benzoxazol-2-one
CID 117283463
4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one
CID 117278228
4-sulfanyl-3H-1,3-benzoxazol-2-one
CID 89427978
8-propyl-1H-quinolin-2-one
CID 10877864
5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid
CID 175578445
4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 162212278
4-(2-amino-1-hydroxyethyl)-3H-1,3-benzoxazol-2-one
CID 117284329
4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one
CID 117292427
4-(1-hydroxycyclopropyl)-3H-1,3-benzoxazol-2-one
CID 117282170
4-fluoro-5-methyl-3H-1,3-benzoxazol-2-one
CID 15675947

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one (CID 145188279) is molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one is CCCc1cccc2oc(=O)[nH]c12.[H][H].
What is the InChIKey of molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one?
The InChIKey is KLJNYJDIODEIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.H2/c1-2-4-7-5-3-6-8-9(7)11-10(12)13-8;/h3,5-6H,2,4H2,1H3,(H,11,12);1H.
What are the key properties of molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one?
molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one has a molecular weight of 179.22 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 145188279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).