tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate

C16H23BrN2O5 — CID 168824516

IUPACtert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOCc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C16H23BrN2O5/c1-16(2,3)24-15(20)18-8-4-5-9-23-11-12-10-13(19(21)22)6-7-14(12)17/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,20)
InChIKeyOSNFQRHVBGNFPR-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.18
Rot. Bonds8

About tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate

tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate (PubChem CID 168824516) has the molecular formula C16H23BrN2O5 and a molecular weight of 403.27 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate
PubChem CID168824516
Molecular FormulaC16H23BrN2O5
Molecular Weight403.27 g/mol
Exact Mass402.08
IUPAC Nametert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOCc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C16H23BrN2O5/c1-16(2,3)24-15(20)18-8-4-5-9-23-11-12-10-13(19(21)22)6-7-14(12)17/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,20)
InChIKeyOSNFQRHVBGNFPR-UHFFFAOYSA-N
XLogP4.18
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
CID 103388887
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
CID 172610258
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
CID 88912548
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate (CID 168824516) is tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate is CC(C)(C)OC(=O)NCCCCOCc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate?
The InChIKey is OSNFQRHVBGNFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O5/c1-16(2,3)24-15(20)18-8-4-5-9-23-11-12-10-13(19(21)22)6-7-14(12)17/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate?
tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate has a molecular weight of 403.27 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate is sourced from PubChem (CID 168824516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).