1-methyl-4-(1-nitropropan-2-yl)benzene

C10H13NO2 — CID 10986858

IUPAC1-methyl-4-(1-nitropropan-2-yl)benzene
SMILESCc1ccc(C(C)C[N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3-6,9H,7H2,1-2H3
InChIKeyLRPZNDFDHREQEK-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.38
Rot. Bonds3

About 1-methyl-4-(1-nitropropan-2-yl)benzene

1-methyl-4-(1-nitropropan-2-yl)benzene (PubChem CID 10986858) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-methyl-4-(1-nitropropan-2-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(1-nitropropan-2-yl)benzene
PubChem CID10986858
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-methyl-4-(1-nitropropan-2-yl)benzene
SMILESCc1ccc(C(C)C[N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3-6,9H,7H2,1-2H3
InChIKeyLRPZNDFDHREQEK-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-nitropropan-2-yl)benzene?
The IUPAC name of 1-methyl-4-(1-nitropropan-2-yl)benzene (CID 10986858) is 1-methyl-4-(1-nitropropan-2-yl)benzene.
What is the SMILES notation for 1-methyl-4-(1-nitropropan-2-yl)benzene?
The canonical SMILES for 1-methyl-4-(1-nitropropan-2-yl)benzene is Cc1ccc(C(C)C[N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-(1-nitropropan-2-yl)benzene?
The InChIKey is LRPZNDFDHREQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3-6,9H,7H2,1-2H3.
What are the key properties of 1-methyl-4-(1-nitropropan-2-yl)benzene?
1-methyl-4-(1-nitropropan-2-yl)benzene has a molecular weight of 179.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-nitropropan-2-yl)benzene is sourced from PubChem (CID 10986858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).