N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide

C21H21N7O5 — CID 88777406

IUPACN-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide
SMILESCC(=O)Nc1cc(NC2CCCCC2)ccc1/N=N/c1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N7O5/c1-13(29)23-19-10-16(24-15-5-3-2-4-6-15)7-8-18(19)25-26-21-14(12-22)9-17(27(30)31)11-20(21)28(32)33/h7-11,15,24H,2-6H2,1H3,(H,23,29)/b26-25+
InChIKeyOCOQVELCGYZCKA-OCEACIFDSA-N
MW451.44 g/mol
LogP5.49
Rot. Bonds7

About N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide

N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide (PubChem CID 88777406) has the molecular formula C21H21N7O5 and a molecular weight of 451.44 g/mol. Its IUPAC name is N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide
PubChem CID88777406
Molecular FormulaC21H21N7O5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC NameN-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide
SMILESCC(=O)Nc1cc(NC2CCCCC2)ccc1/N=N/c1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N7O5/c1-13(29)23-19-10-16(24-15-5-3-2-4-6-15)7-8-18(19)25-26-21-14(12-22)9-17(27(30)31)11-20(21)28(32)33/h7-11,15,24H,2-6H2,1H3,(H,23,29)/b26-25+
InChIKeyOCOQVELCGYZCKA-OCEACIFDSA-N
XLogP5.49
TPSA175.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-amino-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 71385265
N-[5-[bis(prop-2-enyl)amino]-2-[(2-cyano-4,6-dinitrophenyl)diazenyl]phenyl]acetamide
CID 101054953
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
CID 21413081
bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron
CID 154734702
2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile
CID 71326822
N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide
CID 59434939
N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434930
5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide?
The IUPAC name of N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide (CID 88777406) is N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide is CC(=O)Nc1cc(NC2CCCCC2)ccc1/N=N/c1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide?
The InChIKey is OCOQVELCGYZCKA-OCEACIFDSA-N. The full InChI is InChI=1S/C21H21N7O5/c1-13(29)23-19-10-16(24-15-5-3-2-4-6-15)7-8-18(19)25-26-21-14(12-22)9-17(27(30)31)11-20(21)28(32)33/h7-11,15,24H,2-6H2,1H3,(H,23,29)/b26-25+.
What are the key properties of N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide?
N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide has a molecular weight of 451.44 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide is sourced from PubChem (CID 88777406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).