(2-nitrocyclopropyl)benzene

C9H9NO2 — CID 12551046

IUPAC(2-nitrocyclopropyl)benzene
SMILESO=[N+]([O-])C1CC1c1ccccc1
InChIInChI=1S/C9H9NO2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2
InChIKeyXRNLPUUQLOMTGY-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.82
Rot. Bonds2

About (2-nitrocyclopropyl)benzene

(2-nitrocyclopropyl)benzene (PubChem CID 12551046) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (2-nitrocyclopropyl)benzene.

Molecular Properties

Compound Name(2-nitrocyclopropyl)benzene
PubChem CID12551046
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(2-nitrocyclopropyl)benzene
SMILESO=[N+]([O-])C1CC1c1ccccc1
InChIInChI=1S/C9H9NO2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2
InChIKeyXRNLPUUQLOMTGY-UHFFFAOYSA-N
XLogP1.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-Nitro-2-phenylethane
CID 80208
2-Nitro-1-phenylpropane
CID 86546
Benzene, dinitroethyl-
CID 213516
Ethane, 1,1-dinitro-2,2-diphenyl-
CID 2296060
1,1'-(2-Nitropropane-1,3-diyl)dibenzene
CID 333870
(2-Nitro-1-phenylpropyl)benzene
CID 3349642
(1-Nitropropyl)benzene
CID 21349
1-Nitroethylbenzene
CID 23618
(2-Methyl-2-nitropropyl)benzene
CID 3080778
1-Methyl-4-(1-nitroethyl)benzene
CID 226079
((1S,6R)-6-Nitro-cyclohex-3-enyl)-benzene
CID 44278752
1-(2-Methylpropyl)-4-(1-nitroethyl)benzene
CID 137661252

Frequently Asked Questions

What is the IUPAC name of (2-nitrocyclopropyl)benzene?
The IUPAC name of (2-nitrocyclopropyl)benzene (CID 12551046) is (2-nitrocyclopropyl)benzene.
What is the SMILES notation for (2-nitrocyclopropyl)benzene?
The canonical SMILES for (2-nitrocyclopropyl)benzene is O=[N+]([O-])C1CC1c1ccccc1.
What is the InChIKey of (2-nitrocyclopropyl)benzene?
The InChIKey is XRNLPUUQLOMTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2.
What are the key properties of (2-nitrocyclopropyl)benzene?
(2-nitrocyclopropyl)benzene has a molecular weight of 163.18 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrocyclopropyl)benzene is sourced from PubChem (CID 12551046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).