3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one

C14H18N2O5 — CID 60888256

IUPAC3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one
SMILESCCCNCc1cc([N+](=O)[O-])ccc1OC1CCOC1=O
InChIInChI=1S/C14H18N2O5/c1-2-6-15-9-10-8-11(16(18)19)3-4-12(10)21-13-5-7-20-14(13)17/h3-4,8,13,15H,2,5-7,9H2,1H3
InChIKeyGXHFVGWLQOIJML-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.79
Rot. Bonds7

About 3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one

3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one (PubChem CID 60888256) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one
PubChem CID60888256
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one
SMILESCCCNCc1cc([N+](=O)[O-])ccc1OC1CCOC1=O
InChIInChI=1S/C14H18N2O5/c1-2-6-15-9-10-8-11(16(18)19)3-4-12(10)21-13-5-7-20-14(13)17/h3-4,8,13,15H,2,5-7,9H2,1H3
InChIKeyGXHFVGWLQOIJML-UHFFFAOYSA-N
XLogP1.79
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-nitro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43472747
N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 106929182
3-[2-(1-hydroxyethyl)-4-nitrophenoxy]oxolan-2-one
CID 116541994
3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one
CID 104890419
N-[(2-cyclopentyloxy-5-nitrophenyl)methyl]ethanamine
CID 43472722
N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 82925925
N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
CID 63937221
(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
CID 8538618
1-(2-cyclohexyloxy-5-nitrophenyl)-N-methylmethanamine
CID 43472649
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60888640

Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one?
The IUPAC name of 3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one (CID 60888256) is 3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one?
The canonical SMILES for 3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one is CCCNCc1cc([N+](=O)[O-])ccc1OC1CCOC1=O.
What is the InChIKey of 3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one?
The InChIKey is GXHFVGWLQOIJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-6-15-9-10-8-11(16(18)19)3-4-12(10)21-13-5-7-20-14(13)17/h3-4,8,13,15H,2,5-7,9H2,1H3.
What are the key properties of 3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one?
3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one has a molecular weight of 294.31 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one is sourced from PubChem (CID 60888256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).