(2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate

C15H12N4O8 — CID 46501916

IUPAC(2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate
SMILESCCc1cccc(NC(=O)Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O8/c1-2-9-4-3-5-10(6-9)16-15(20)27-14-12(18(23)24)7-11(17(21)22)8-13(14)19(25)26/h3-8H,2H2,1H3,(H,16,20)
InChIKeyXOFOLPREFJTYKL-UHFFFAOYSA-N
MW376.28 g/mol
LogP3.58
Rot. Bonds6

About (2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate

(2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate (PubChem CID 46501916) has the molecular formula C15H12N4O8 and a molecular weight of 376.28 g/mol. Its IUPAC name is (2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate.

Molecular Properties

Compound Name(2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate
PubChem CID46501916
Molecular FormulaC15H12N4O8
Molecular Weight376.28 g/mol
Exact Mass376.07
IUPAC Name(2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate
SMILESCCc1cccc(NC(=O)Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O8/c1-2-9-4-3-5-10(6-9)16-15(20)27-14-12(18(23)24)7-11(17(21)22)8-13(14)19(25)26/h3-8H,2H2,1H3,(H,16,20)
InChIKeyXOFOLPREFJTYKL-UHFFFAOYSA-N
XLogP3.58
TPSA167.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(3-ethylphenyl)-2-hydroxy-3-nitrobenzamide
CID 102740871
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
(4-acetamidophenyl) N-(3-ethylphenyl)carbamate
CID 3406901
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
propyl N-(3-nitrophenyl)carbamate
CID 522989
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
2-(3-ethylanilino)-3-nitrobenzoic acid
CID 115932132
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311
2-(3-ethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 2792700

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate?
The IUPAC name of (2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate (CID 46501916) is (2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate.
What is the SMILES notation for (2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate?
The canonical SMILES for (2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate is CCc1cccc(NC(=O)Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of (2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate?
The InChIKey is XOFOLPREFJTYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O8/c1-2-9-4-3-5-10(6-9)16-15(20)27-14-12(18(23)24)7-11(17(21)22)8-13(14)19(25)26/h3-8H,2H2,1H3,(H,16,20).
What are the key properties of (2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate?
(2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate has a molecular weight of 376.28 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trinitrophenyl) N-(3-ethylphenyl)carbamate is sourced from PubChem (CID 46501916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).