[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate

C22H25N3O4 — CID 76678136

IUPAC[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
SMILESCCCCCCn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H25N3O4/c1-4-5-6-7-12-24-21-10-8-17(15(2)23-29-16(3)26)13-19(21)20-14-18(25(27)28)9-11-22(20)24/h8-11,13-14H,4-7,12H2,1-3H3
InChIKeyRTXKHQXCUAKCHJ-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.57
Rot. Bonds8

About [1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate

[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate (PubChem CID 76678136) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate.

Molecular Properties

Compound Name[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
PubChem CID76678136
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
SMILESCCCCCCn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H25N3O4/c1-4-5-6-7-12-24-21-10-8-17(15(2)23-29-16(3)26)13-19(21)20-14-18(25(27)28)9-11-22(20)24/h8-11,13-14H,4-7,12H2,1-3H3
InChIKeyRTXKHQXCUAKCHJ-UHFFFAOYSA-N
XLogP5.57
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-nitro-9-pentylcarbazol-3-yl)ethylideneamino] acetate
CID 76678117
[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
CID 143707925
[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
CID 76678133
[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate
CID 76678128
3-iodo-6-nitro-9-tetradecylcarbazole
CID 71348476
1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate
CID 76678132
[(E)-1-[9-hexyl-6-(1-thiophen-2-ylethenyl)carbazol-3-yl]ethylideneamino] acetate
CID 172920003
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
[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
CID 76678131
[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
CID 118902012
[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
CID 162463758

Frequently Asked Questions

What is the IUPAC name of [1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate?
The IUPAC name of [1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate (CID 76678136) is [1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate.
What is the SMILES notation for [1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate?
The canonical SMILES for [1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate is CCCCCCn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate?
The InChIKey is RTXKHQXCUAKCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-5-6-7-12-24-21-10-8-17(15(2)23-29-16(3)26)13-19(21)20-14-18(25(27)28)9-11-22(20)24/h8-11,13-14H,4-7,12H2,1-3H3.
What are the key properties of [1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate?
[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate has a molecular weight of 395.46 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate is sourced from PubChem (CID 76678136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).