(1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

C16H12N4O5 — CID 51451800

IUPAC(1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@H](C(=O)c1cccc([N+](=O)[O-])c1)N1N=CC=C[C@H]21
InChIInChI=1S/C16H12N4O5/c21-14(8-3-1-4-9(7-8)20(24)25)13-12-11(15(22)18-16(12)23)10-5-2-6-17-19(10)13/h1-7,10-13H,(H,18,22,23)/t10-,11-,12-,13-/m1/s1
InChIKeyGIMUVRCWIHSISC-FDYHWXHSSA-N
MW340.30 g/mol
LogP0.27
Rot. Bonds3

About (1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

(1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (PubChem CID 51451800) has the molecular formula C16H12N4O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is (1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
PubChem CID51451800
Molecular FormulaC16H12N4O5
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC Name(1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@H](C(=O)c1cccc([N+](=O)[O-])c1)N1N=CC=C[C@H]21
InChIInChI=1S/C16H12N4O5/c21-14(8-3-1-4-9(7-8)20(24)25)13-12-11(15(22)18-16(12)23)10-5-2-6-17-19(10)13/h1-7,10-13H,(H,18,22,23)/t10-,11-,12-,13-/m1/s1
InChIKeyGIMUVRCWIHSISC-FDYHWXHSSA-N
XLogP0.27
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R,7S)-7-(3-nitrobenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 100884853
(1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51450695
4-(2,4-dimethylphenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3737018
(1R,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124894184
(10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124779139
7-benzoyl-4-(2-chloro-5-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3440029
7-benzoyl-4-(2-methyl-4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3796579
(1S,2R,6S,7R)-7-benzoyl-4-(2-methyl-4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27752068
(1S,2S,6R,7S)-7-(4-fluorobenzoyl)-4-(2-methoxy-5-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 98457043
7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3948072
(1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51459169
(1R,2R,6S,7R)-7-(4-methoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 41067025

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (CID 51451800) is (1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is O=C1NC(=O)[C@H]2[C@@H]1[C@H](C(=O)c1cccc([N+](=O)[O-])c1)N1N=CC=C[C@H]21.
What is the InChIKey of (1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The InChIKey is GIMUVRCWIHSISC-FDYHWXHSSA-N. The full InChI is InChI=1S/C16H12N4O5/c21-14(8-3-1-4-9(7-8)20(24)25)13-12-11(15(22)18-16(12)23)10-5-2-6-17-19(10)13/h1-7,10-13H,(H,18,22,23)/t10-,11-,12-,13-/m1/s1.
What are the key properties of (1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
(1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione has a molecular weight of 340.30 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is sourced from PubChem (CID 51451800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).