tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate

C17H22N2O4 — CID 71300079

IUPACtert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C2=CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(20)18-14-11-13(9-10-15(14)19(21)22)12-7-5-4-6-8-12/h7,9-11H,4-6,8H2,1-3H3,(H,18,20)
InChIKeyFBPFMIPOQMRZNG-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate

tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate (PubChem CID 71300079) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate
PubChem CID71300079
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C2=CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(20)18-14-11-13(9-10-15(14)19(21)22)12-7-5-4-6-8-12/h7,9-11H,4-6,8H2,1-3H3,(H,18,20)
InChIKeyFBPFMIPOQMRZNG-UHFFFAOYSA-N
XLogP4.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
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CID 15544597
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
CID 174738872
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
CID 70003417
tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate
CID 175353189

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate (CID 71300079) is tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C2=CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate?
The InChIKey is FBPFMIPOQMRZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(20)18-14-11-13(9-10-15(14)19(21)22)12-7-5-4-6-8-12/h7,9-11H,4-6,8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate?
tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate has a molecular weight of 318.37 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate is sourced from PubChem (CID 71300079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).