2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate

C19H20ClN5O4 — CID 88987054

IUPAC2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate
SMILESCC(=O)OCCN(CCC#N)C1=CCC(/N=N/c2ccc([N+](=O)[O-])cc2Cl)C=C1
InChIInChI=1S/C19H20ClN5O4/c1-14(26)29-12-11-24(10-2-9-21)16-5-3-15(4-6-16)22-23-19-8-7-17(25(27)28)13-18(19)20/h3,5-8,13,15H,2,4,10-12H2,1H3/b23-22+
InChIKeySQCJDFSBCIUADY-GHVJWSGMSA-N
MW417.85 g/mol
LogP4.32
Rot. Bonds9

About 2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate

2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate (PubChem CID 88987054) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is 2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate.

Molecular Properties

Compound Name2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate
PubChem CID88987054
Molecular FormulaC19H20ClN5O4
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate
SMILESCC(=O)OCCN(CCC#N)C1=CCC(/N=N/c2ccc([N+](=O)[O-])cc2Cl)C=C1
InChIInChI=1S/C19H20ClN5O4/c1-14(26)29-12-11-24(10-2-9-21)16-5-3-15(4-6-16)22-23-19-8-7-17(25(27)28)13-18(19)20/h3,5-8,13,15H,2,4,10-12H2,1H3/b23-22+
InChIKeySQCJDFSBCIUADY-GHVJWSGMSA-N
XLogP4.32
TPSA121.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate
CID 89467896
2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate
CID 3089599
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-methoxyethyl)aniline
CID 71320186
4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide
CID 163841237
2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
CID 159643523
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide
CID 15476022
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
CID 21149635
N-(2-cyanoethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783369
3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 107190430
2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate
CID 135772761
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate?
The IUPAC name of 2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate (CID 88987054) is 2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate.
What is the SMILES notation for 2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate?
The canonical SMILES for 2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate is CC(=O)OCCN(CCC#N)C1=CCC(/N=N/c2ccc([N+](=O)[O-])cc2Cl)C=C1.
What is the InChIKey of 2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate?
The InChIKey is SQCJDFSBCIUADY-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c1-14(26)29-12-11-24(10-2-9-21)16-5-3-15(4-6-16)22-23-19-8-7-17(25(27)28)13-18(19)20/h3,5-8,13,15H,2,4,10-12H2,1H3/b23-22+.
What are the key properties of 2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate?
2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate has a molecular weight of 417.85 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate is sourced from PubChem (CID 88987054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).