tert-butyl-(3,5-dinitrophenyl)carbamic acid

C11H13N3O6 — CID 118482624

IUPACtert-butyl-(3,5-dinitrophenyl)carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6/c1-11(2,3)12(10(15)16)7-4-8(13(17)18)6-9(5-7)14(19)20/h4-6H,1-3H3,(H,15,16)
InChIKeyJBWAVESXVNDHCH-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl-(3,5-dinitrophenyl)carbamic acid

tert-butyl-(3,5-dinitrophenyl)carbamic acid (PubChem CID 118482624) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is tert-butyl-(3,5-dinitrophenyl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(3,5-dinitrophenyl)carbamic acid
PubChem CID118482624
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Nametert-butyl-(3,5-dinitrophenyl)carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6/c1-11(2,3)12(10(15)16)7-4-8(13(17)18)6-9(5-7)14(19)20/h4-6H,1-3H3,(H,15,16)
InChIKeyJBWAVESXVNDHCH-UHFFFAOYSA-N
XLogP2.79
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.79
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-(3-methyl-5-nitro-2-pyridinyl)carbamic acid
CID 66927025
tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid
CID 66879990
2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid
CID 112648661
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
methyl N-tert-butyl-N-(4-nitrophenyl)carbamate
CID 121230079
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
3-nitro-5-nitrosobenzoic acid
CID 57413413
(2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid
CID 91398171
2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
CID 112648632
N,N-dibenzyl-3,5-dinitroaniline
CID 7237184
tris((3,5-dinitrophenyl)-hydroxysilane);oxygen(2-);vanadium(2+)
CID 173459011
3,5-dinitrobenzoic acid;piperazine
CID 54602431

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(3,5-dinitrophenyl)carbamic acid?
The IUPAC name of tert-butyl-(3,5-dinitrophenyl)carbamic acid (CID 118482624) is tert-butyl-(3,5-dinitrophenyl)carbamic acid.
What is the SMILES notation for tert-butyl-(3,5-dinitrophenyl)carbamic acid?
The canonical SMILES for tert-butyl-(3,5-dinitrophenyl)carbamic acid is CC(C)(C)N(C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl-(3,5-dinitrophenyl)carbamic acid?
The InChIKey is JBWAVESXVNDHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-11(2,3)12(10(15)16)7-4-8(13(17)18)6-9(5-7)14(19)20/h4-6H,1-3H3,(H,15,16).
What are the key properties of tert-butyl-(3,5-dinitrophenyl)carbamic acid?
tert-butyl-(3,5-dinitrophenyl)carbamic acid has a molecular weight of 283.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3,5-dinitrophenyl)carbamic acid is sourced from PubChem (CID 118482624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).