1-(1,3-diazidopropyl)-4-nitrobenzene

C9H9N7O2 — CID 11586833

IUPAC1-(1,3-diazidopropyl)-4-nitrobenzene
SMILES[N-]=[N+]=NCCC(N=[N+]=[N-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N7O2/c10-14-12-6-5-9(13-15-11)7-1-3-8(4-2-7)16(17)18/h1-4,9H,5-6H2
InChIKeyMQAACCLBUTUSHX-UHFFFAOYSA-N
MW247.22 g/mol
LogP3.65
Rot. Bonds6

About 1-(1,3-diazidopropyl)-4-nitrobenzene

1-(1,3-diazidopropyl)-4-nitrobenzene (PubChem CID 11586833) has the molecular formula C9H9N7O2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-(1,3-diazidopropyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(1,3-diazidopropyl)-4-nitrobenzene
PubChem CID11586833
Molecular FormulaC9H9N7O2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name1-(1,3-diazidopropyl)-4-nitrobenzene
SMILES[N-]=[N+]=NCCC(N=[N+]=[N-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N7O2/c10-14-12-6-5-9(13-15-11)7-1-3-8(4-2-7)16(17)18/h1-4,9H,5-6H2
InChIKeyMQAACCLBUTUSHX-UHFFFAOYSA-N
XLogP3.65
TPSA140.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

1-(3-azidopropylsulfanyl)-4-nitrobenzene
CID 59154540
1-(4-azidobutyl)-4-nitrobenzene
CID 59154539
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene
CID 59154797
[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate
CID 71524516
1-(3-azidopropylsulfonyl)-4-nitrobenzene
CID 59154680
4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171879453
2-(2-azidoethoxy)-5-nitropyridine
CID 59667929
2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 59154713
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912
1-(1,2-diazidoethyl)-4-methylbenzene
CID 22555830
1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol
CID 162117278
4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
CID 171880103

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diazidopropyl)-4-nitrobenzene?
The IUPAC name of 1-(1,3-diazidopropyl)-4-nitrobenzene (CID 11586833) is 1-(1,3-diazidopropyl)-4-nitrobenzene.
What is the SMILES notation for 1-(1,3-diazidopropyl)-4-nitrobenzene?
The canonical SMILES for 1-(1,3-diazidopropyl)-4-nitrobenzene is [N-]=[N+]=NCCC(N=[N+]=[N-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1,3-diazidopropyl)-4-nitrobenzene?
The InChIKey is MQAACCLBUTUSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7O2/c10-14-12-6-5-9(13-15-11)7-1-3-8(4-2-7)16(17)18/h1-4,9H,5-6H2.
What are the key properties of 1-(1,3-diazidopropyl)-4-nitrobenzene?
1-(1,3-diazidopropyl)-4-nitrobenzene has a molecular weight of 247.22 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diazidopropyl)-4-nitrobenzene is sourced from PubChem (CID 11586833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).