2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide

C16H14N6O7 — CID 98189998

IUPAC2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
SMILESO=C(N/N=C1\C[C@H](n2cc([N+](=O)[O-])cn2)[C@@H]2CO[C@@H]1O2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O7/c23-15(10-3-1-2-4-12(10)22(26)27)19-18-11-5-13(14-8-28-16(11)29-14)20-7-9(6-17-20)21(24)25/h1-4,6-7,13-14,16H,5,8H2,(H,19,23)/b18-11+/t13-,14-,16+/m0/s1
InChIKeyPBTBUMVHRXPUBB-CWKTUHNBSA-N
MW402.32 g/mol
LogP1.17
Rot. Bonds5

About 2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide

2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide (PubChem CID 98189998) has the molecular formula C16H14N6O7 and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
PubChem CID98189998
Molecular FormulaC16H14N6O7
Molecular Weight402.32 g/mol
Exact Mass402.09
IUPAC Name2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
SMILESO=C(N/N=C1\C[C@H](n2cc([N+](=O)[O-])cn2)[C@@H]2CO[C@@H]1O2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O7/c23-15(10-3-1-2-4-12(10)22(26)27)19-18-11-5-13(14-8-28-16(11)29-14)20-7-9(6-17-20)21(24)25/h1-4,6-7,13-14,16H,5,8H2,(H,19,23)/b18-11+/t13-,14-,16+/m0/s1
InChIKeyPBTBUMVHRXPUBB-CWKTUHNBSA-N
XLogP1.17
TPSA164.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
CID 41065212
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
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
3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid
CID 115930658
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-nitrobenzamide
CID 5454756
4-(4-nitropyrazol-1-yl)pyrrolidin-3-ol
CID 63705005
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
2-nitro-N-(pyridin-2-ylmethylideneamino)benzamide
CID 4263662
2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5394670
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide
CID 135400720
N-(4-isocyanocyclohexyl)-2-nitrobenzamide
CID 123970448
2-nitro-N-(1,2,4-triazol-4-yl)benzamide
CID 4289399

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?
The IUPAC name of 2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide (CID 98189998) is 2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide.
What is the SMILES notation for 2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?
The canonical SMILES for 2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide is O=C(N/N=C1\C[C@H](n2cc([N+](=O)[O-])cn2)[C@@H]2CO[C@@H]1O2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?
The InChIKey is PBTBUMVHRXPUBB-CWKTUHNBSA-N. The full InChI is InChI=1S/C16H14N6O7/c23-15(10-3-1-2-4-12(10)22(26)27)19-18-11-5-13(14-8-28-16(11)29-14)20-7-9(6-17-20)21(24)25/h1-4,6-7,13-14,16H,5,8H2,(H,19,23)/b18-11+/t13-,14-,16+/m0/s1.
What are the key properties of 2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?
2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide has a molecular weight of 402.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide is sourced from PubChem (CID 98189998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).