tert-butyl N-(2-chloro-5-nitrophenyl)carbamate

C11H13ClN2O4 — CID 58553070

IUPACtert-butyl N-(2-chloro-5-nitrophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(15)13-9-6-7(14(16)17)4-5-8(9)12/h4-6H,1-3H3,(H,13,15)
InChIKeyCUNYXVWYLRBNGR-UHFFFAOYSA-N
MW272.69 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl N-(2-chloro-5-nitrophenyl)carbamate

tert-butyl N-(2-chloro-5-nitrophenyl)carbamate (PubChem CID 58553070) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-5-nitrophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-5-nitrophenyl)carbamate
PubChem CID58553070
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Nametert-butyl N-(2-chloro-5-nitrophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(15)13-9-6-7(14(16)17)4-5-8(9)12/h4-6H,1-3H3,(H,13,15)
InChIKeyCUNYXVWYLRBNGR-UHFFFAOYSA-N
XLogP3.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 53.60
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-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate
CID 163942519
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylbutanamide
CID 79797811
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
CID 143884913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-5-nitrophenyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloro-5-nitrophenyl)carbamate (CID 58553070) is tert-butyl N-(2-chloro-5-nitrophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-5-nitrophenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloro-5-nitrophenyl)carbamate is CC(C)(C)OC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of tert-butyl N-(2-chloro-5-nitrophenyl)carbamate?
The InChIKey is CUNYXVWYLRBNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(15)13-9-6-7(14(16)17)4-5-8(9)12/h4-6H,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(2-chloro-5-nitrophenyl)carbamate?
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate has a molecular weight of 272.69 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-5-nitrophenyl)carbamate is sourced from PubChem (CID 58553070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).