1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate

C22H23N3O7 — CID 76678132

IUPAC1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate
SMILESCOCC(C)OC(=O)Cn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H23N3O7/c1-13(12-30-4)31-22(27)11-24-20-7-5-16(14(2)23-32-15(3)26)9-18(20)19-10-17(25(28)29)6-8-21(19)24/h5-10,13H,11-12H2,1-4H3
InChIKeyULBHKKOADPDLBH-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.57
Rot. Bonds8

About 1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate

1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate (PubChem CID 76678132) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate
PubChem CID76678132
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate
SMILESCOCC(C)OC(=O)Cn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H23N3O7/c1-13(12-30-4)31-22(27)11-24-20-7-5-16(14(2)23-32-15(3)26)9-18(20)19-10-17(25(28)29)6-8-21(19)24/h5-10,13H,11-12H2,1-4H3
InChIKeyULBHKKOADPDLBH-UHFFFAOYSA-N
XLogP3.57
TPSA122.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

ethane;methoxymethane;1-methoxypropan-2-yl 2-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-nitrocarbazol-9-yl]acetate
CID 143707923
[1-(6-nitro-9-pentylcarbazol-3-yl)ethylideneamino] acetate
CID 76678117
[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
CID 76678136
[[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 76678118
[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 118347566
[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
CID 143707925
[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate
CID 76678128
[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
CID 76678133
1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate
CID 172957898
[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate
CID 162463661
[(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate
CID 59509820
[(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-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate?
The IUPAC name of 1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate (CID 76678132) is 1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate?
The canonical SMILES for 1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate is COCC(C)OC(=O)Cn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate?
The InChIKey is ULBHKKOADPDLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-13(12-30-4)31-22(27)11-24-20-7-5-16(14(2)23-32-15(3)26)9-18(20)19-10-17(25(28)29)6-8-21(19)24/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate?
1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate has a molecular weight of 441.44 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate is sourced from PubChem (CID 76678132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).