[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate

C26H33N3O5 — CID 76678133

IUPAC[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
SMILESCCCCCCCCOCCn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H33N3O5/c1-4-5-6-7-8-9-15-33-16-14-28-25-12-10-21(19(2)27-34-20(3)30)17-23(25)24-18-22(29(31)32)11-13-26(24)28/h10-13,17-18H,4-9,14-16H2,1-3H3
InChIKeyYILHERUBWKAMDY-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.37
Rot. Bonds13

About [1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate

[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate (PubChem CID 76678133) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is [1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
PubChem CID76678133
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
SMILESCCCCCCCCOCCn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H33N3O5/c1-4-5-6-7-8-9-15-33-16-14-28-25-12-10-21(19(2)27-34-20(3)30)17-23(25)24-18-22(29(31)32)11-13-26(24)28/h10-13,17-18H,4-9,14-16H2,1-3H3
InChIKeyYILHERUBWKAMDY-UHFFFAOYSA-N
XLogP6.37
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
CID 76678136
[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
CID 143707925
[1-(6-nitro-9-pentylcarbazol-3-yl)ethylideneamino] acetate
CID 76678117
[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate
CID 76678128
1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate
CID 76678132
ethane;methoxymethane;1-methoxypropan-2-yl 2-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-nitrocarbazol-9-yl]acetate
CID 143707923
[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate
CID 76678151
3-iodo-6-nitro-9-tetradecylcarbazole
CID 71348476
[(E)-1-[9-hexyl-6-(1-thiophen-2-ylethenyl)carbazol-3-yl]ethylideneamino] acetate
CID 172920003
[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
CID 118902012
[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
CID 76678131
1-(2-butoxyethyl)-5-nitroindole
CID 116619151

Frequently Asked Questions

What is the IUPAC name of [1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate?
The IUPAC name of [1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate (CID 76678133) is [1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate.
What is the SMILES notation for [1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate?
The canonical SMILES for [1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate is CCCCCCCCOCCn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate?
The InChIKey is YILHERUBWKAMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-4-5-6-7-8-9-15-33-16-14-28-25-12-10-21(19(2)27-34-20(3)30)17-23(25)24-18-22(29(31)32)11-13-26(24)28/h10-13,17-18H,4-9,14-16H2,1-3H3.
What are the key properties of [1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate?
[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate has a molecular weight of 467.57 g/mol, XLogP of 6.37, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 76678133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).