3-nitrobutan-2-ylbenzene

C10H13NO2 — CID 14784362

IUPAC3-nitrobutan-2-ylbenzene
SMILESCC(c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C10H13NO2/c1-8(9(2)11(12)13)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyRIEMLJPYUSFEPN-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.46
Rot. Bonds3

About 3-nitrobutan-2-ylbenzene

3-nitrobutan-2-ylbenzene (PubChem CID 14784362) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-nitrobutan-2-ylbenzene.

Molecular Properties

Compound Name3-nitrobutan-2-ylbenzene
PubChem CID14784362
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-nitrobutan-2-ylbenzene
SMILESCC(c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C10H13NO2/c1-8(9(2)11(12)13)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyRIEMLJPYUSFEPN-UHFFFAOYSA-N
XLogP2.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.46
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
Dinitrophenylethane
CID 21128517
Benzene, 1-methyl-4-(nitromethyl)-
CID 12141203
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
[(1e)-1-Nitroprop-1-En-2-Yl]benzene
CID 10953851
(1-Nitropropyl)benzene
CID 21349
1-Nitroethylbenzene
CID 23618
(2-Methyl-2-nitropropyl)benzene
CID 3080778

Frequently Asked Questions

What is the IUPAC name of 3-nitrobutan-2-ylbenzene?
The IUPAC name of 3-nitrobutan-2-ylbenzene (CID 14784362) is 3-nitrobutan-2-ylbenzene.
What is the SMILES notation for 3-nitrobutan-2-ylbenzene?
The canonical SMILES for 3-nitrobutan-2-ylbenzene is CC(c1ccccc1)C(C)[N+](=O)[O-].
What is the InChIKey of 3-nitrobutan-2-ylbenzene?
The InChIKey is RIEMLJPYUSFEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8(9(2)11(12)13)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 3-nitrobutan-2-ylbenzene?
3-nitrobutan-2-ylbenzene has a molecular weight of 179.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobutan-2-ylbenzene is sourced from PubChem (CID 14784362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).