6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one

C10H11ClN2O2 — CID 83892704

IUPAC6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one
SMILESNCCCc1cc(Cl)c2[nH]c(=O)oc2c1
InChIInChI=1S/C10H11ClN2O2/c11-7-4-6(2-1-3-12)5-8-9(7)13-10(14)15-8/h4-5H,1-3,12H2,(H,13,14)
InChIKeySNDQPKKVKVBHBK-UHFFFAOYSA-N
MW226.66 g/mol
LogP1.67
Rot. Bonds3

About 6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one

6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one (PubChem CID 83892704) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one
PubChem CID83892704
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one
SMILESNCCCc1cc(Cl)c2[nH]c(=O)oc2c1
InChIInChI=1S/C10H11ClN2O2/c11-7-4-6(2-1-3-12)5-8-9(7)13-10(14)15-8/h4-5H,1-3,12H2,(H,13,14)
InChIKeySNDQPKKVKVBHBK-UHFFFAOYSA-N
XLogP1.67
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
6-(2-aminoethyl)-4-chloro-1,3-dihydrobenzimidazol-2-one
CID 83885627
3-(2-chloro-1-benzofuran-6-yl)propan-1-amine
CID 83884744
6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116924891
2-oxo-6-(3-oxo-3-piperidin-1-ylpropyl)-3H-1,3-benzoxazole-4-carboxamide
CID 21102062
5-(3-aminopropyl)-3-chloro-2-fluorophenol
CID 84777602
4-(3-aminopropyl)-2-chloro-6-methylphenol
CID 84775581
3-(7-chloro-3H-benzimidazol-5-yl)propan-1-amine
CID 83884805
4-amino-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]butanamide
CID 115155445
3-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-amine
CID 117321154
3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine
CID 82161696

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one (CID 83892704) is 6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one is NCCCc1cc(Cl)c2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one?
The InChIKey is SNDQPKKVKVBHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c11-7-4-6(2-1-3-12)5-8-9(7)13-10(14)15-8/h4-5H,1-3,12H2,(H,13,14).
What are the key properties of 6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one?
6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one has a molecular weight of 226.66 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 83892704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).