3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate

C25H22N4O4 — CID 102506876

IUPAC3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCn1c2ccccc2c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C25H22N4O4/c1-17(2)25(30)33-15-5-14-28-23-7-4-3-6-21(23)22-16-19(10-13-24(22)28)27-26-18-8-11-20(12-9-18)29(31)32/h3-4,6-13,16H,1,5,14-15H2,2H3/b27-26+
InChIKeyPKGNXTKIDDNWQV-CYYJNZCTSA-N
MW442.48 g/mol
LogP6.63
Rot. Bonds8

About 3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate

3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate (PubChem CID 102506876) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate
PubChem CID102506876
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCn1c2ccccc2c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C25H22N4O4/c1-17(2)25(30)33-15-5-14-28-23-7-4-3-6-21(23)22-16-19(10-13-24(22)28)27-26-18-8-11-20(12-9-18)29(31)32/h3-4,6-13,16H,1,5,14-15H2,2H3/b27-26+
InChIKeyPKGNXTKIDDNWQV-CYYJNZCTSA-N
XLogP6.63
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(12-carbazol-9-yldodecyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 11250105
[4-(6-carbazol-9-ylhexoxy)phenyl]-(2-methyl-4-nitrophenyl)diazene
CID 71365460
[9-(2-chloroethyl)carbazol-3-yl]-(2-chloro-4-nitrophenyl)diazene
CID 86079697
ethane;2-(9-oxoacridin-10-yl)ethyl 2-methylprop-2-enoate;sulfane
CID 145481975
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
trimethyl-[3-(3-nitrocarbazol-9-yl)propyl]silane
CID 174964795
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
N,N-dimethyl-3-(3-nitrocarbazol-9-yl)propan-1-amine
CID 15621619
9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-N-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbazol-3-yl]-N-(4-nitrophenyl)carbazol-3-amine
CID 138505633
6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate
CID 101263202
2-(3-ethenyl-2-methylindol-1-yl)ethyl 2-methylprop-2-enoate
CID 163696593
(Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine
CID 102195156

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate (CID 102506876) is 3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCn1c2ccccc2c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate?
The InChIKey is PKGNXTKIDDNWQV-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-17(2)25(30)33-15-5-14-28-23-7-4-3-6-21(23)22-16-19(10-13-24(22)28)27-26-18-8-11-20(12-9-18)29(31)32/h3-4,6-13,16H,1,5,14-15H2,2H3/b27-26+.
What are the key properties of 3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate?
3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate has a molecular weight of 442.48 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 102506876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).