sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate

C19H19Br2IN3NaO9 — CID 159865598

IUPACsodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate
SMILESCc1cc([N+](=O)[O-])c(/C=C/N(C)C)cc1Br.Cc1cc([N+](=O)[O-])c(C=O)cc1Br.[Na+].[O-][I+3]([O-])([O-])[O-]
InChIInChI=1S/C11H13BrN2O2.C8H6BrNO3.IO4.Na/c1-8-6-11(14(15)16)9(7-10(8)12)4-5-13(2)3;1-5-2-8(10(12)13)6(4-11)3-7(5)9;2-1(3,4)5;/h4-7H,1-3H3;2-4H,1H3;;/q;;-1;+1/b5-4+;;;
InChIKeyNRRPPSXZCUOBNP-WVFFXBQBSA-N
MW743.07 g/mol
LogP-5.07
Rot. Bonds5

About sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate

sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate (PubChem CID 159865598) has the molecular formula C19H19Br2IN3NaO9 and a molecular weight of 743.07 g/mol. Its IUPAC name is sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate.

Molecular Properties

Compound Namesodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate
PubChem CID159865598
Molecular FormulaC19H19Br2IN3NaO9
Molecular Weight743.07 g/mol
Exact Mass740.84
IUPAC Namesodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate
SMILESCc1cc([N+](=O)[O-])c(/C=C/N(C)C)cc1Br.Cc1cc([N+](=O)[O-])c(C=O)cc1Br.[Na+].[O-][I+3]([O-])([O-])[O-]
InChIInChI=1S/C11H13BrN2O2.C8H6BrNO3.IO4.Na/c1-8-6-11(14(15)16)9(7-10(8)12)4-5-13(2)3;1-5-2-8(10(12)13)6(4-11)3-7(5)9;2-1(3,4)5;/h4-7H,1-3H3;2-4H,1H3;;/q;;-1;+1/b5-4+;;;
InChIKeyNRRPPSXZCUOBNP-WVFFXBQBSA-N
XLogP-5.07
TPSA198.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.07
LogP ≤ 5-5.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Related Compounds

(E)-2-(2-bromo-3,4-dimethyl-6-nitrophenyl)-N,N-dimethylethenamine
CID 134325904
5-bromo-N,N,4-trimethyl-2-nitroaniline
CID 131143954
4-bromo-2-methyl-5-nitrobenzaldehyde
CID 22931299
1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine
CID 161336250
5-bromo-4-methyl-2-nitrophenol
CID 82184524
5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde
CID 155437895
N,N-dimethyl-2-(2-methyl-5-nitrophenyl)ethenamine
CID 123915141
2-(4-iodo-5-methoxy-2-nitrophenyl)-N,N-dimethylethenamine
CID 72526990
(E)-2-(4-iodo-5-methoxy-2-nitrophenyl)-N,N-dimethylethenamine
CID 59140662
4-bromo-5-chloro-2-nitrobenzaldehyde
CID 15366549
(E)-2-(2,5-dichloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 10563333
5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084

Frequently Asked Questions

What is the IUPAC name of sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate?
The IUPAC name of sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate (CID 159865598) is sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate.
What is the SMILES notation for sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate?
The canonical SMILES for sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate is Cc1cc([N+](=O)[O-])c(/C=C/N(C)C)cc1Br.Cc1cc([N+](=O)[O-])c(C=O)cc1Br.[Na+].[O-][I+3]([O-])([O-])[O-].
What is the InChIKey of sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate?
The InChIKey is NRRPPSXZCUOBNP-WVFFXBQBSA-N. The full InChI is InChI=1S/C11H13BrN2O2.C8H6BrNO3.IO4.Na/c1-8-6-11(14(15)16)9(7-10(8)12)4-5-13(2)3;1-5-2-8(10(12)13)6(4-11)3-7(5)9;2-1(3,4)5;/h4-7H,1-3H3;2-4H,1H3;;/q;;-1;+1/b5-4+;;;.
What are the key properties of sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate?
sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate has a molecular weight of 743.07 g/mol, XLogP of -5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate is sourced from PubChem (CID 159865598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).