(4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate

C17H17N3O5 — CID 92966978

IUPAC(4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
SMILESCC1=C[C@H]2[C@H](C)C(=O)N2N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C=C1
InChIInChI=1S/C17H17N3O5/c1-11-7-8-18(19-15(9-11)12(2)16(19)21)17(22)25-10-13-3-5-14(6-4-13)20(23)24/h3-9,12,15H,10H2,1-2H3/t12-,15-/m0/s1
InChIKeyIMVNSAABZLOQOG-WFASDCNBSA-N
MW343.34 g/mol
LogP2.77
Rot. Bonds3

About (4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate

(4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate (PubChem CID 92966978) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
PubChem CID92966978
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name(4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
SMILESCC1=C[C@H]2[C@H](C)C(=O)N2N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C=C1
InChIInChI=1S/C17H17N3O5/c1-11-7-8-18(19-15(9-11)12(2)16(19)21)17(22)25-10-13-3-5-14(6-4-13)20(23)24/h3-9,12,15H,10H2,1-2H3/t12-,15-/m0/s1
InChIKeyIMVNSAABZLOQOG-WFASDCNBSA-N
XLogP2.77
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.77
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'}

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Related Compounds

(4-nitrophenyl)methyl (7R,8R)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
CID 7309322
benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
CID 95988069
(4-nitrophenyl)methyl (1S,2S,3R,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate
CID 129434482
(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 15939559
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate
CID 139760212

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate (CID 92966978) is (4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate is CC1=C[C@H]2[C@H](C)C(=O)N2N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C=C1.
What is the InChIKey of (4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The InChIKey is IMVNSAABZLOQOG-WFASDCNBSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11-7-8-18(19-15(9-11)12(2)16(19)21)17(22)25-10-13-3-5-14(6-4-13)20(23)24/h3-9,12,15H,10H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
(4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (7S,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate is sourced from PubChem (CID 92966978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).