3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine

C7H5N3O2 — CID 164713943

IUPAC3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
SMILESO=[N+]([O-])c1cccc(C2[15N]=[15N]2)c1
InChIInChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5(4-6)7-8-9-7/h1-4,7H/i8+1,9+1
InChIKeyZOCPZEKRQREXFZ-IOOOXAEESA-N
MW165.12 g/mol
LogP2.06
Rot. Bonds2

About 3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine

3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine (PubChem CID 164713943) has the molecular formula C7H5N3O2 and a molecular weight of 165.12 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine.

Molecular Properties

Compound Name3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
PubChem CID164713943
Molecular FormulaC7H5N3O2
Molecular Weight165.12 g/mol
Exact Mass165.03
IUPAC Name3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
SMILESO=[N+]([O-])c1cccc(C2[15N]=[15N]2)c1
InChIInChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5(4-6)7-8-9-7/h1-4,7H/i8+1,9+1
InChIKeyZOCPZEKRQREXFZ-IOOOXAEESA-N
XLogP2.06
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
(3-nitrophenyl)cycloheptane
CID 142001294
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
2,6-bis(3-nitrophenyl)thian-4-one
CID 10089760
1-nitro-3-[2-(trifluoromethyl)cyclopropyl]benzene
CID 75985035
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
5-(4-nitrophenyl)-5H-tetrazole
CID 174394321
1-cyclohex-2-en-1-yl-3-nitrobenzene
CID 101155835
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
2-(3-nitrophenyl)cyclopropane-1-sulfonyl chloride
CID 82368538
(3-nitrophenyl)phosphane
CID 101369545

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine?
The IUPAC name of 3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine (CID 164713943) is 3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine.
What is the SMILES notation for 3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine?
The canonical SMILES for 3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine is O=[N+]([O-])c1cccc(C2[15N]=[15N]2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine?
The InChIKey is ZOCPZEKRQREXFZ-IOOOXAEESA-N. The full InChI is InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5(4-6)7-8-9-7/h1-4,7H/i8+1,9+1.
What are the key properties of 3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine?
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine has a molecular weight of 165.12 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine is sourced from PubChem (CID 164713943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).