1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene

C15H13N3O2 — CID 58059715

IUPAC1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene
SMILESCCc1ccc(C(=[N+]=[N-])c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O2/c1-2-11-3-5-12(6-4-11)15(17-16)13-7-9-14(10-8-13)18(19)20/h3-10H,2H2,1H3
InChIKeyFECDVTVAIMQHQK-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.22
Rot. Bonds4

About 1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene

1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene (PubChem CID 58059715) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene
PubChem CID58059715
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene
SMILESCCc1ccc(C(=[N+]=[N-])c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O2/c1-2-11-3-5-12(6-4-11)15(17-16)13-7-9-14(10-8-13)18(19)20/h3-10H,2H2,1H3
InChIKeyFECDVTVAIMQHQK-UHFFFAOYSA-N
XLogP3.22
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

azane;1-ethyl-4-nitrobenzene
CID 19043225
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
1-(4-nitrophenyl)ethenethiol
CID 175251308
4-ethyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 78780603
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
methyl 2-diazo-3-(4-nitrophenyl)propanoate
CID 74832983
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
ethane;1-nitro-4-propylbenzene
CID 123575523

Frequently Asked Questions

What is the IUPAC name of 1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene?
The IUPAC name of 1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene (CID 58059715) is 1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene.
What is the SMILES notation for 1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene?
The canonical SMILES for 1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene is CCc1ccc(C(=[N+]=[N-])c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene?
The InChIKey is FECDVTVAIMQHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-2-11-3-5-12(6-4-11)15(17-16)13-7-9-14(10-8-13)18(19)20/h3-10H,2H2,1H3.
What are the key properties of 1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene?
1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene has a molecular weight of 267.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene is sourced from PubChem (CID 58059715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).