bis[2-(iodomethyl)-3-nitrophenyl] carbonate

C15H10I2N2O7 — CID 87786814

IUPACbis[2-(iodomethyl)-3-nitrophenyl] carbonate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1CI)Oc1cccc([N+](=O)[O-])c1CI
InChIInChI=1S/C15H10I2N2O7/c16-7-9-11(18(21)22)3-1-5-13(9)25-15(20)26-14-6-2-4-12(19(23)24)10(14)8-17/h1-6H,7-8H2
InChIKeyLKKZAFPRKDATMH-UHFFFAOYSA-N
MW584.06 g/mol
LogP4.95
Rot. Bonds6

About bis[2-(iodomethyl)-3-nitrophenyl] carbonate

bis[2-(iodomethyl)-3-nitrophenyl] carbonate (PubChem CID 87786814) has the molecular formula C15H10I2N2O7 and a molecular weight of 584.06 g/mol. Its IUPAC name is bis[2-(iodomethyl)-3-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-(iodomethyl)-3-nitrophenyl] carbonate
PubChem CID87786814
Molecular FormulaC15H10I2N2O7
Molecular Weight584.06 g/mol
Exact Mass583.86
IUPAC Namebis[2-(iodomethyl)-3-nitrophenyl] carbonate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1CI)Oc1cccc([N+](=O)[O-])c1CI
InChIInChI=1S/C15H10I2N2O7/c16-7-9-11(18(21)22)3-1-5-13(9)25-15(20)26-14-6-2-4-12(19(23)24)10(14)8-17/h1-6H,7-8H2
InChIKeyLKKZAFPRKDATMH-UHFFFAOYSA-N
XLogP4.95
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.06
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
ethoxy (2-nitrophenyl) carbonate
CID 88781671
nitro 2-acetyloxy-6-nitrobenzoate
CID 91533909
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate
CID 137370231
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
1-(2-nitro-6-phenoxyphenyl)propan-1-one
CID 174888604
(2-chloro-3-nitrophenyl) acetate
CID 70379964

Frequently Asked Questions

What is the IUPAC name of bis[2-(iodomethyl)-3-nitrophenyl] carbonate?
The IUPAC name of bis[2-(iodomethyl)-3-nitrophenyl] carbonate (CID 87786814) is bis[2-(iodomethyl)-3-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-(iodomethyl)-3-nitrophenyl] carbonate?
The canonical SMILES for bis[2-(iodomethyl)-3-nitrophenyl] carbonate is O=C(Oc1cccc([N+](=O)[O-])c1CI)Oc1cccc([N+](=O)[O-])c1CI.
What is the InChIKey of bis[2-(iodomethyl)-3-nitrophenyl] carbonate?
The InChIKey is LKKZAFPRKDATMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10I2N2O7/c16-7-9-11(18(21)22)3-1-5-13(9)25-15(20)26-14-6-2-4-12(19(23)24)10(14)8-17/h1-6H,7-8H2.
What are the key properties of bis[2-(iodomethyl)-3-nitrophenyl] carbonate?
bis[2-(iodomethyl)-3-nitrophenyl] carbonate has a molecular weight of 584.06 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(iodomethyl)-3-nitrophenyl] carbonate is sourced from PubChem (CID 87786814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).