dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate

C22H25N5O7 — CID 71558290

IUPACdimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate
SMILESCCN(CC)c1ccc(/N=N/c2ccc(C(=O)OC)c(C(=O)OC)c2[N+](=O)[O-])c(NC(C)=O)c1
InChIInChI=1S/C22H25N5O7/c1-6-26(7-2)14-8-10-16(18(12-14)23-13(3)28)24-25-17-11-9-15(21(29)33-4)19(22(30)34-5)20(17)27(31)32/h8-12H,6-7H2,1-5H3,(H,23,28)/b25-24+
InChIKeyIWJHYOJRVUPRNO-OCOZRVBESA-N
MW471.47 g/mol
LogP4.39
Rot. Bonds9

About dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate

dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate (PubChem CID 71558290) has the molecular formula C22H25N5O7 and a molecular weight of 471.47 g/mol. Its IUPAC name is dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate
PubChem CID71558290
Molecular FormulaC22H25N5O7
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Namedimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate
SMILESCCN(CC)c1ccc(/N=N/c2ccc(C(=O)OC)c(C(=O)OC)c2[N+](=O)[O-])c(NC(C)=O)c1
InChIInChI=1S/C22H25N5O7/c1-6-26(7-2)14-8-10-16(18(12-14)23-13(3)28)24-25-17-11-9-15(21(29)33-4)19(22(30)34-5)20(17)27(31)32/h8-12H,6-7H2,1-5H3,(H,23,28)/b25-24+
InChIKeyIWJHYOJRVUPRNO-OCOZRVBESA-N
XLogP4.39
TPSA152.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

N-[5-(diethylamino)-2-[(2,4-dinitro-5-propoxyphenyl)diazenyl]phenyl]acetamide
CID 10994155
[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium
CID 88801295
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 164979565
3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
CID 90954472
N-[5-(diethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]acetamide
CID 102191514
methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
CID 21413081
N-[5-(diethylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]phenyl]propanamide
CID 155150461
N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide
CID 3086017
methyl 4-(diethylamino)-2-hydroxybenzoate
CID 18402115
N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide
CID 15476022
[1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate
CID 102503923

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate (CID 71558290) is dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate is CCN(CC)c1ccc(/N=N/c2ccc(C(=O)OC)c(C(=O)OC)c2[N+](=O)[O-])c(NC(C)=O)c1.
What is the InChIKey of dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate?
The InChIKey is IWJHYOJRVUPRNO-OCOZRVBESA-N. The full InChI is InChI=1S/C22H25N5O7/c1-6-26(7-2)14-8-10-16(18(12-14)23-13(3)28)24-25-17-11-9-15(21(29)33-4)19(22(30)34-5)20(17)27(31)32/h8-12H,6-7H2,1-5H3,(H,23,28)/b25-24+.
What are the key properties of dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate?
dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate has a molecular weight of 471.47 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate is sourced from PubChem (CID 71558290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).