methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate

C19H19BrN6O4 — CID 21413081

IUPACmethyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
SMILESCCN(CC)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(=O)OC)c1
InChIInChI=1S/C19H19BrN6O4/c1-4-25(5-2)13-6-7-16(17(10-13)22-19(27)30-3)23-24-18-12(11-21)8-14(26(28)29)9-15(18)20/h6-10H,4-5H2,1-3H3,(H,22,27)/b24-23+
InChIKeyHGAHUVHVDUSVFB-WCWDXBQESA-N
MW475.30 g/mol
LogP5.67
Rot. Bonds7

About methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate

methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate (PubChem CID 21413081) has the molecular formula C19H19BrN6O4 and a molecular weight of 475.30 g/mol. Its IUPAC name is methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
PubChem CID21413081
Molecular FormulaC19H19BrN6O4
Molecular Weight475.30 g/mol
Exact Mass474.07
IUPAC Namemethyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
SMILESCCN(CC)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(=O)OC)c1
InChIInChI=1S/C19H19BrN6O4/c1-4-25(5-2)13-6-7-16(17(10-13)22-19(27)30-3)23-24-18-12(11-21)8-14(26(28)29)9-15(18)20/h6-10H,4-5H2,1-3H3,(H,22,27)/b24-23+
InChIKeyHGAHUVHVDUSVFB-WCWDXBQESA-N
XLogP5.67
TPSA133.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.30
LogP ≤ 55.67
H-Bond Donors ≤ 51
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

N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434988
3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
CID 90954472
2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
CID 20605739
methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 164979565
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)-4-methoxyphenyl]acetamide;N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[ethyl(methyl)amino]-4-methoxyphenyl]acetamide;N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide;N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide;2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
CID 160939802
N-[5-[bis(prop-2-enyl)amino]-2-[(2-cyano-4,6-dinitrophenyl)diazenyl]phenyl]acetamide
CID 101054953
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[4-(1,3-dioxoisoindol-2-yl)butyl-ethylamino]phenyl]acetamide;2-[3-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N,3-dimethylanilino]propyl]isoindole-1,3-dione;N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide;3-bromo-2-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-methylphenyl]diazenyl]-5-nitrobenzonitrile
CID 160861777
N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide
CID 3086017
N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434930

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate?
The IUPAC name of methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate (CID 21413081) is methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate.
What is the SMILES notation for methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate?
The canonical SMILES for methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate is CCN(CC)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(=O)OC)c1.
What is the InChIKey of methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate?
The InChIKey is HGAHUVHVDUSVFB-WCWDXBQESA-N. The full InChI is InChI=1S/C19H19BrN6O4/c1-4-25(5-2)13-6-7-16(17(10-13)22-19(27)30-3)23-24-18-12(11-21)8-14(26(28)29)9-15(18)20/h6-10H,4-5H2,1-3H3,(H,22,27)/b24-23+.
What are the key properties of methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate?
methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate has a molecular weight of 475.30 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate is sourced from PubChem (CID 21413081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).