[9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate

C21H16N2O4 — CID 174595443

IUPAC[9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1c1ccccc1n2-c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C21H16N2O4/c1-13-12-15(23(25)26)10-11-17(13)22-18-7-4-3-6-16(18)21-19(22)8-5-9-20(21)27-14(2)24/h3-12H,1-2H3
InChIKeyNWJIMJFFFWBIMY-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.93
Rot. Bonds3

About [9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate

[9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate (PubChem CID 174595443) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate.

Molecular Properties

Compound Name[9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate
PubChem CID174595443
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name[9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1c1ccccc1n2-c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C21H16N2O4/c1-13-12-15(23(25)26)10-11-17(13)22-18-7-4-3-6-16(18)21-19(22)8-5-9-20(21)27-14(2)24/h3-12H,1-2H3
InChIKeyNWJIMJFFFWBIMY-UHFFFAOYSA-N
XLogP4.93
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate
CID 174691673
1-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951
(2-chloro-4-nitrophenyl) acetate
CID 14345185
(2-iodo-5-nitrophenyl) acetate
CID 11347338
3-(2-methyl-4-nitrophenyl)-2-phenylquinazolin-4-one
CID 1107668
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
3-nitro-9-(4-nitrophenyl)carbazole
CID 23847398
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
[2-[(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 3365473
(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
4-carbazol-9-yl-9-(2-methylphenyl)carbazole
CID 174273239

Frequently Asked Questions

What is the IUPAC name of [9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate?
The IUPAC name of [9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate (CID 174595443) is [9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate.
What is the SMILES notation for [9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate?
The canonical SMILES for [9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate is CC(=O)Oc1cccc2c1c1ccccc1n2-c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of [9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate?
The InChIKey is NWJIMJFFFWBIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-13-12-15(23(25)26)10-11-17(13)22-18-7-4-3-6-16(18)21-19(22)8-5-9-20(21)27-14(2)24/h3-12H,1-2H3.
What are the key properties of [9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate?
[9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate has a molecular weight of 360.37 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate is sourced from PubChem (CID 174595443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).