1-methyl-2-nitro-4-propan-2-yloxybenzene

C10H13NO3 — CID 68969048

IUPAC1-methyl-2-nitro-4-propan-2-yloxybenzene
SMILESCc1ccc(OC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-7(2)14-9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3
InChIKeySIBXGHHVAABASM-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.69
Rot. Bonds3

About 1-methyl-2-nitro-4-propan-2-yloxybenzene

1-methyl-2-nitro-4-propan-2-yloxybenzene (PubChem CID 68969048) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-methyl-2-nitro-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-methyl-2-nitro-4-propan-2-yloxybenzene
PubChem CID68969048
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-methyl-2-nitro-4-propan-2-yloxybenzene
SMILESCc1ccc(OC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-7(2)14-9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3
InChIKeySIBXGHHVAABASM-UHFFFAOYSA-N
XLogP2.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-nitro-4-propan-2-yloxyphenol
CID 11820026
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
4-methyl-5-nitro-2-(4-propan-2-yloxyphenoxy)pyridine
CID 133339789
1-methyl-2-nitro-4-prop-2-enoxybenzene
CID 66739699
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
CID 158735382
CID 158735382
1,4-dimethyl-2-nitrobenzene
CID 20849377
O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate
CID 2725276
N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide
CID 169221163
2-(3-methyl-4-nitrophenoxy)-N-(4-propan-2-yloxyphenyl)acetamide
CID 1406826
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
2,4-dichloro-6-(4-methyl-3-nitrophenoxy)-1,3,5-triazine
CID 114252491

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitro-4-propan-2-yloxybenzene?
The IUPAC name of 1-methyl-2-nitro-4-propan-2-yloxybenzene (CID 68969048) is 1-methyl-2-nitro-4-propan-2-yloxybenzene.
What is the SMILES notation for 1-methyl-2-nitro-4-propan-2-yloxybenzene?
The canonical SMILES for 1-methyl-2-nitro-4-propan-2-yloxybenzene is Cc1ccc(OC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-nitro-4-propan-2-yloxybenzene?
The InChIKey is SIBXGHHVAABASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7(2)14-9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3.
What are the key properties of 1-methyl-2-nitro-4-propan-2-yloxybenzene?
1-methyl-2-nitro-4-propan-2-yloxybenzene has a molecular weight of 195.22 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitro-4-propan-2-yloxybenzene is sourced from PubChem (CID 68969048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).