molecular hydrogen;1-nitro-3-propan-2-ylbenzene

C9H13NO2 — CID 167689608

IUPACmolecular hydrogen;1-nitro-3-propan-2-ylbenzene
SMILESCC(C)c1cccc([N+](=O)[O-])c1.[H][H]
InChIInChI=1S/C9H11NO2.H2/c1-7(2)8-4-3-5-9(6-8)10(11)12;/h3-7H,1-2H3;1H
InChIKeyWSQQBGZHTKYKOE-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.96
Rot. Bonds2

About molecular hydrogen;1-nitro-3-propan-2-ylbenzene

molecular hydrogen;1-nitro-3-propan-2-ylbenzene (PubChem CID 167689608) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is molecular hydrogen;1-nitro-3-propan-2-ylbenzene.

Molecular Properties

Compound Namemolecular hydrogen;1-nitro-3-propan-2-ylbenzene
PubChem CID167689608
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemolecular hydrogen;1-nitro-3-propan-2-ylbenzene
SMILESCC(C)c1cccc([N+](=O)[O-])c1.[H][H]
InChIInChI=1S/C9H11NO2.H2/c1-7(2)8-4-3-5-9(6-8)10(11)12;/h3-7H,1-2H3;1H
InChIKeyWSQQBGZHTKYKOE-UHFFFAOYSA-N
XLogP2.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.96
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

ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
1-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;1-nitro-3-propan-2-ylbenzene?
The IUPAC name of molecular hydrogen;1-nitro-3-propan-2-ylbenzene (CID 167689608) is molecular hydrogen;1-nitro-3-propan-2-ylbenzene.
What is the SMILES notation for molecular hydrogen;1-nitro-3-propan-2-ylbenzene?
The canonical SMILES for molecular hydrogen;1-nitro-3-propan-2-ylbenzene is CC(C)c1cccc([N+](=O)[O-])c1.[H][H].
What is the InChIKey of molecular hydrogen;1-nitro-3-propan-2-ylbenzene?
The InChIKey is WSQQBGZHTKYKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.H2/c1-7(2)8-4-3-5-9(6-8)10(11)12;/h3-7H,1-2H3;1H.
What are the key properties of molecular hydrogen;1-nitro-3-propan-2-ylbenzene?
molecular hydrogen;1-nitro-3-propan-2-ylbenzene has a molecular weight of 167.21 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;1-nitro-3-propan-2-ylbenzene is sourced from PubChem (CID 167689608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).