1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium

C13H10ClI5N5O8V2 — CID 158112310

IUPAC1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium
SMILESCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].I[V](I)I.I[V]I.O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O4.C6H3ClN2O4.5HI.2V/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14;7-5-2-1-4(8(10)11)3-6(5)9(12)13;;;;;;;/h2-4,8H,1H3;1-3H;5*1H;;/q;;;;;;;+2;+3/p-5
InChIKeyFQOVFCSBTHHUBW-UHFFFAOYSA-I
MW1136.11 g/mol
LogP8.12
Rot. Bonds5

About 1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium

1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium (PubChem CID 158112310) has the molecular formula C13H10ClI5N5O8V2 and a molecular weight of 1136.11 g/mol. Its IUPAC name is 1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium.

Molecular Properties

Compound Name1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium
PubChem CID158112310
Molecular FormulaC13H10ClI5N5O8V2
Molecular Weight1136.11 g/mol
Exact Mass1135.43
IUPAC Name1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium
SMILESCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].I[V](I)I.I[V]I.O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O4.C6H3ClN2O4.5HI.2V/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14;7-5-2-1-4(8(10)11)3-6(5)9(12)13;;;;;;;/h2-4,8H,1H3;1-3H;5*1H;;/q;;;;;;;+2;+3/p-5
InChIKeyFQOVFCSBTHHUBW-UHFFFAOYSA-I
XLogP8.12
TPSA184.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.11
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
(2,4-dinitrophenyl)cyanamide
CID 12679048
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline
CID 2838871
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline
CID 70682761
1-(2-chloro-4-nitrophenyl)-2-(2,5-dichloro-4-nitrophenyl)hydrazine
CID 91596753
4-(methylamino)-3-nitrobenzenethiol
CID 91728145
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
4-(methylamino)-3-nitrophenol
CID 22832045
benzene;(2,4-dinitrophenyl)hydrazine
CID 159646359
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium?
The IUPAC name of 1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium (CID 158112310) is 1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium.
What is the SMILES notation for 1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium?
The canonical SMILES for 1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium is CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].I[V](I)I.I[V]I.O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium?
The InChIKey is FQOVFCSBTHHUBW-UHFFFAOYSA-I. The full InChI is InChI=1S/C7H7N3O4.C6H3ClN2O4.5HI.2V/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14;7-5-2-1-4(8(10)11)3-6(5)9(12)13;;;;;;;/h2-4,8H,1H3;1-3H;5*1H;;/q;;;;;;;+2;+3/p-5.
What are the key properties of 1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium?
1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium has a molecular weight of 1136.11 g/mol, XLogP of 8.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium is sourced from PubChem (CID 158112310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).