N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide

C16H15N5O5 — CID 18555595

IUPACN-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
SMILESO=C(N/N=C1\C[C@H](n2ccc([N+](=O)[O-])n2)[C@@H]2CO[C@H]1O2)c1ccccc1
InChIInChI=1S/C16H15N5O5/c22-15(10-4-2-1-3-5-10)18-17-11-8-12(13-9-25-16(11)26-13)20-7-6-14(19-20)21(23)24/h1-7,12-13,16H,8-9H2,(H,18,22)/b17-11+/t12-,13-,16-/m0/s1
InChIKeyIPGNXKPZYGKRQD-RUZYDWBQSA-N
MW357.33 g/mol
LogP1.26
Rot. Bonds4

About N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide

N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide (PubChem CID 18555595) has the molecular formula C16H15N5O5 and a molecular weight of 357.33 g/mol. Its IUPAC name is N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
PubChem CID18555595
Molecular FormulaC16H15N5O5
Molecular Weight357.33 g/mol
Exact Mass357.11
IUPAC NameN-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
SMILESO=C(N/N=C1\C[C@H](n2ccc([N+](=O)[O-])n2)[C@@H]2CO[C@H]1O2)c1ccccc1
InChIInChI=1S/C16H15N5O5/c22-15(10-4-2-1-3-5-10)18-17-11-8-12(13-9-25-16(11)26-13)20-7-6-14(19-20)21(23)24/h1-7,12-13,16H,8-9H2,(H,18,22)/b17-11+/t12-,13-,16-/m0/s1
InChIKeyIPGNXKPZYGKRQD-RUZYDWBQSA-N
XLogP1.26
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
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
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
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
methyl 1-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pyrazole-3-carboxylate
CID 11878585
[[2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
CID 4320165
(3-nitropyrazol-1-yl)-phenylmethanone
CID 700133
[[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
CID 4999824
[(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
CID 16761501
4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide
CID 5109539
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
[(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
CID 98512063

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?
The IUPAC name of N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide (CID 18555595) is N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide.
What is the SMILES notation for N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?
The canonical SMILES for N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide is O=C(N/N=C1\C[C@H](n2ccc([N+](=O)[O-])n2)[C@@H]2CO[C@H]1O2)c1ccccc1.
What is the InChIKey of N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?
The InChIKey is IPGNXKPZYGKRQD-RUZYDWBQSA-N. The full InChI is InChI=1S/C16H15N5O5/c22-15(10-4-2-1-3-5-10)18-17-11-8-12(13-9-25-16(11)26-13)20-7-6-14(19-20)21(23)24/h1-7,12-13,16H,8-9H2,(H,18,22)/b17-11+/t12-,13-,16-/m0/s1.
What are the key properties of N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?
N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide has a molecular weight of 357.33 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide is sourced from PubChem (CID 18555595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).