[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate

C30H33N3O4 — CID 76678131

IUPAC[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(Cc3ccccc3)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C30H33N3O4/c1-4-6-10-22(5-2)20-32-29-15-13-24(18-26(29)27-19-25(33(35)36)14-16-30(27)32)28(31-37-21(3)34)17-23-11-8-7-9-12-23/h7-9,11-16,18-19,22H,4-6,10,17,20H2,1-3H3
InChIKeyTYDGKRVGWPSARZ-UHFFFAOYSA-N
MW499.61 g/mol
LogP7.43
Rot. Bonds11

About [[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate

[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate (PubChem CID 76678131) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is [[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate.

Molecular Properties

Compound Name[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
PubChem CID76678131
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(Cc3ccccc3)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C30H33N3O4/c1-4-6-10-22(5-2)20-32-29-15-13-24(18-26(29)27-19-25(33(35)36)14-16-30(27)32)28(31-37-21(3)34)17-23-11-8-7-9-12-23/h7-9,11-16,18-19,22H,4-6,10,17,20H2,1-3H3
InChIKeyTYDGKRVGWPSARZ-UHFFFAOYSA-N
XLogP7.43
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate
CID 76678151
[1-(6-nitro-9-pentylcarbazol-3-yl)ethylideneamino] acetate
CID 76678117
[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
CID 76678136
[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate
CID 156846277
[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
CID 143707925
[(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate
CID 130327054
[(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate
CID 167244680
[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate
CID 155359084
propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate
CID 123399455
[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
CID 76678133
[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate
CID 156846312
[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
CID 118902012

Frequently Asked Questions

What is the IUPAC name of [[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate?
The IUPAC name of [[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate (CID 76678131) is [[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate.
What is the SMILES notation for [[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate?
The canonical SMILES for [[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(C(Cc3ccccc3)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate?
The InChIKey is TYDGKRVGWPSARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-4-6-10-22(5-2)20-32-29-15-13-24(18-26(29)27-19-25(33(35)36)14-16-30(27)32)28(31-37-21(3)34)17-23-11-8-7-9-12-23/h7-9,11-16,18-19,22H,4-6,10,17,20H2,1-3H3.
What are the key properties of [[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate?
[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate has a molecular weight of 499.61 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate is sourced from PubChem (CID 76678131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).