tert-butyl N-(2-chloro-6-nitrophenyl)carbamate

C11H13ClN2O4 — CID 53438218

IUPACtert-butyl N-(2-chloro-6-nitrophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(15)13-9-7(12)5-4-6-8(9)14(16)17/h4-6H,1-3H3,(H,13,15)
InChIKeyYNBNZOOBBFXYAA-UHFFFAOYSA-N
MW272.69 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl N-(2-chloro-6-nitrophenyl)carbamate

tert-butyl N-(2-chloro-6-nitrophenyl)carbamate (PubChem CID 53438218) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-6-nitrophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-6-nitrophenyl)carbamate
PubChem CID53438218
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Nametert-butyl N-(2-chloro-6-nitrophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(15)13-9-7(12)5-4-6-8(9)14(16)17/h4-6H,1-3H3,(H,13,15)
InChIKeyYNBNZOOBBFXYAA-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-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
N-(2-chloro-6-nitrophenyl)propanamide
CID 69018595
3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 90693702
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 55032974
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
CID 62083904
1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153138
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-6-nitrophenyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloro-6-nitrophenyl)carbamate (CID 53438218) is tert-butyl N-(2-chloro-6-nitrophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-6-nitrophenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloro-6-nitrophenyl)carbamate is CC(C)(C)OC(=O)Nc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(2-chloro-6-nitrophenyl)carbamate?
The InChIKey is YNBNZOOBBFXYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(15)13-9-7(12)5-4-6-8(9)14(16)17/h4-6H,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(2-chloro-6-nitrophenyl)carbamate?
tert-butyl N-(2-chloro-6-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-6-nitrophenyl)carbamate is sourced from PubChem (CID 53438218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).