tert-butyl N-(3,5-dinitrosophenyl)carbamate

C11H13N3O4 — CID 129228787

IUPACtert-butyl N-(3,5-dinitrosophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N=O)cc(N=O)c1
InChIInChI=1S/C11H13N3O4/c1-11(2,3)18-10(15)12-7-4-8(13-16)6-9(5-7)14-17/h4-6H,1-3H3,(H,12,15)
InChIKeyVSBTWBBJOJMHJC-UHFFFAOYSA-N
MW251.24 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl N-(3,5-dinitrosophenyl)carbamate

tert-butyl N-(3,5-dinitrosophenyl)carbamate (PubChem CID 129228787) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is tert-butyl N-(3,5-dinitrosophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,5-dinitrosophenyl)carbamate
PubChem CID129228787
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Nametert-butyl N-(3,5-dinitrosophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N=O)cc(N=O)c1
InChIInChI=1S/C11H13N3O4/c1-11(2,3)18-10(15)12-7-4-8(13-16)6-9(5-7)14-17/h4-6H,1-3H3,(H,12,15)
InChIKeyVSBTWBBJOJMHJC-UHFFFAOYSA-N
XLogP3.83
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422
tert-butyl N-(3-hydroxy-5-methylphenyl)carbamate
CID 22033548
tert-butyl N-[3-chloro-5-(chloromethyl)phenyl]carbamate
CID 117236621
tert-butyl N-(5-methylfuran-3-yl)carbamate
CID 130056498
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
CID 147264482
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
tert-butyl N-[4-[(E)-hydrazinylidenemethyl]phenyl]carbamate
CID 140873567
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,5-dinitrosophenyl)carbamate?
The IUPAC name of tert-butyl N-(3,5-dinitrosophenyl)carbamate (CID 129228787) is tert-butyl N-(3,5-dinitrosophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3,5-dinitrosophenyl)carbamate?
The canonical SMILES for tert-butyl N-(3,5-dinitrosophenyl)carbamate is CC(C)(C)OC(=O)Nc1cc(N=O)cc(N=O)c1.
What is the InChIKey of tert-butyl N-(3,5-dinitrosophenyl)carbamate?
The InChIKey is VSBTWBBJOJMHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-11(2,3)18-10(15)12-7-4-8(13-16)6-9(5-7)14-17/h4-6H,1-3H3,(H,12,15).
What are the key properties of tert-butyl N-(3,5-dinitrosophenyl)carbamate?
tert-butyl N-(3,5-dinitrosophenyl)carbamate has a molecular weight of 251.24 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,5-dinitrosophenyl)carbamate is sourced from PubChem (CID 129228787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).