butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate

C16H23N3O6 — CID 170253850

IUPACbutyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCCCCOC(=O)NCCN1CCOc2cc([N+](=O)[O-])c(CO)cc21
InChIInChI=1S/C16H23N3O6/c1-2-3-7-25-16(21)17-4-5-18-6-8-24-15-10-13(19(22)23)12(11-20)9-14(15)18/h9-10,20H,2-8,11H2,1H3,(H,17,21)
InChIKeyCAAZQOXTSLIEFZ-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.81
Rot. Bonds8

About butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate

butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate (PubChem CID 170253850) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate
PubChem CID170253850
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Namebutyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCCCCOC(=O)NCCN1CCOc2cc([N+](=O)[O-])c(CO)cc21
InChIInChI=1S/C16H23N3O6/c1-2-3-7-25-16(21)17-4-5-18-6-8-24-15-10-13(19(22)23)12(11-20)9-14(15)18/h9-10,20H,2-8,11H2,1H3,(H,17,21)
InChIKeyCAAZQOXTSLIEFZ-UHFFFAOYSA-N
XLogP1.81
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate?
The IUPAC name of butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 170253850) is butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate.
What is the SMILES notation for butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate?
The canonical SMILES for butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate is CCCCOC(=O)NCCN1CCOc2cc([N+](=O)[O-])c(CO)cc21.
What is the InChIKey of butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate?
The InChIKey is CAAZQOXTSLIEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-2-3-7-25-16(21)17-4-5-18-6-8-24-15-10-13(19(22)23)12(11-20)9-14(15)18/h9-10,20H,2-8,11H2,1H3,(H,17,21).
What are the key properties of butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate?
butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate has a molecular weight of 353.38 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[6-(hydroxymethyl)-7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 170253850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).