bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate

C17H8Br2N4O7 — CID 57043099

IUPACbis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate
SMILESN#Cc1cc(Br)c(COC(=O)OCc2c(Br)cc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H8Br2N4O7/c18-13-1-9(5-20)3-15(22(25)26)11(13)7-29-17(24)30-8-12-14(19)2-10(6-21)4-16(12)23(27)28/h1-4H,7-8H2
InChIKeyQUVQTRDBPJUDDN-UHFFFAOYSA-N
MW540.08 g/mol
LogP4.62
Rot. Bonds6

About bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate

bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate (PubChem CID 57043099) has the molecular formula C17H8Br2N4O7 and a molecular weight of 540.08 g/mol. Its IUPAC name is bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate.

Molecular Properties

Compound Namebis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate
PubChem CID57043099
Molecular FormulaC17H8Br2N4O7
Molecular Weight540.08 g/mol
Exact Mass537.88
IUPAC Namebis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate
SMILESN#Cc1cc(Br)c(COC(=O)OCc2c(Br)cc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H8Br2N4O7/c18-13-1-9(5-20)3-15(22(25)26)11(13)7-29-17(24)30-8-12-14(19)2-10(6-21)4-16(12)23(27)28/h1-4H,7-8H2
InChIKeyQUVQTRDBPJUDDN-UHFFFAOYSA-N
XLogP4.62
TPSA169.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.08
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
CID 171014382
(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate
CID 1242292
ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
CID 134654251
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
CID 134634345
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile
CID 171020302
4-amino-3-nitrobenzonitrile
CID 595901
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533
2-bromo-5-hydroxy-4-nitrobenzonitrile
CID 131260237
2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884

Frequently Asked Questions

What is the IUPAC name of bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate?
The IUPAC name of bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate (CID 57043099) is bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate.
What is the SMILES notation for bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate?
The canonical SMILES for bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate is N#Cc1cc(Br)c(COC(=O)OCc2c(Br)cc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate?
The InChIKey is QUVQTRDBPJUDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Br2N4O7/c18-13-1-9(5-20)3-15(22(25)26)11(13)7-29-17(24)30-8-12-14(19)2-10(6-21)4-16(12)23(27)28/h1-4H,7-8H2.
What are the key properties of bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate?
bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate has a molecular weight of 540.08 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate is sourced from PubChem (CID 57043099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).