tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate

C17H17ClN2O5 — CID 165179916

IUPACtert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H17ClN2O5/c1-17(2,3)25-16(21)19-11-5-4-6-13(9-11)24-15-8-7-12(20(22)23)10-14(15)18/h4-10H,1-3H3,(H,19,21)
InChIKeyQYTLJLDWTRMPBM-UHFFFAOYSA-N
MW364.79 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate

tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate (PubChem CID 165179916) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
PubChem CID165179916
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Nametert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H17ClN2O5/c1-17(2,3)25-16(21)19-11-5-4-6-13(9-11)24-15-8-7-12(20(22)23)10-14(15)18/h4-10H,1-3H3,(H,19,21)
InChIKeyQYTLJLDWTRMPBM-UHFFFAOYSA-N
XLogP5.39
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.79
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-amino-2-chlorophenoxy)phenyl]carbamate
CID 69161019
tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate
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CID 3859020
3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide
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tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate
CID 139950419
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
tert-butyl N-[3-[(2-chloro-4-pyridinyl)oxy]phenyl]carbamate
CID 91109215
2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene
CID 68670659
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide
CID 7865797
(2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate
CID 1313872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate (CID 165179916) is tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate?
The InChIKey is QYTLJLDWTRMPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-17(2,3)25-16(21)19-11-5-4-6-13(9-11)24-15-8-7-12(20(22)23)10-14(15)18/h4-10H,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate?
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate has a molecular weight of 364.79 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate is sourced from PubChem (CID 165179916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).