N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide

C21H16N4O8 — CID 129437922

IUPACN-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide
SMILESO=C(NN=C1[C@H]2OC[C@@H](O2)[C@H]2[C@H]1[C@@H]2C(=O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O8/c26-19(10-4-2-1-3-5-10)17-15-14-9-32-21(33-14)18(16(15)17)22-23-20(27)11-6-12(24(28)29)8-13(7-11)25(30)31/h1-8,14-17,21H,9H2,(H,23,27)/t14-,15+,16+,17-,21+/m1/s1
InChIKeyCIZRBZQICZJVBQ-FMWYQGOYSA-N
MW452.38 g/mol
LogP2.09
Rot. Bonds6

About N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide

N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide (PubChem CID 129437922) has the molecular formula C21H16N4O8 and a molecular weight of 452.38 g/mol. Its IUPAC name is N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide
PubChem CID129437922
Molecular FormulaC21H16N4O8
Molecular Weight452.38 g/mol
Exact Mass452.10
IUPAC NameN-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide
SMILESO=C(NN=C1[C@H]2OC[C@@H](O2)[C@H]2[C@H]1[C@@H]2C(=O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O8/c26-19(10-4-2-1-3-5-10)17-15-14-9-32-21(33-14)18(16(15)17)22-23-20(27)11-6-12(24(28)29)8-13(7-11)25(30)31/h1-8,14-17,21H,9H2,(H,23,27)/t14-,15+,16+,17-,21+/m1/s1
InChIKeyCIZRBZQICZJVBQ-FMWYQGOYSA-N
XLogP2.09
TPSA163.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide
CID 124767452
N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide
CID 11908520
N-[(Z)-[(1S,2S,5R)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide
CID 16761121
N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
CID 18555595
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
CID 9015889
(1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 11899397
(1S,2S,3S,4S,6R)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 11921145
(1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 124909326
N-[[[4-(dimethylamino)phenyl]-phenylmethylidene]amino]-3,5-dinitrobenzamide
CID 3090062
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
3,5-dinitro-N'-phenylbenzohydrazide
CID 78774569
N-benzyl-3,5-dinitrobenzamide
CID 4296325

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide?
The IUPAC name of N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide (CID 129437922) is N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide is O=C(NN=C1[C@H]2OC[C@@H](O2)[C@H]2[C@H]1[C@@H]2C(=O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide?
The InChIKey is CIZRBZQICZJVBQ-FMWYQGOYSA-N. The full InChI is InChI=1S/C21H16N4O8/c26-19(10-4-2-1-3-5-10)17-15-14-9-32-21(33-14)18(16(15)17)22-23-20(27)11-6-12(24(28)29)8-13(7-11)25(30)31/h1-8,14-17,21H,9H2,(H,23,27)/t14-,15+,16+,17-,21+/m1/s1.
What are the key properties of N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide?
N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide has a molecular weight of 452.38 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide is sourced from PubChem (CID 129437922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).