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

C9H10ClNO2 — CID 11367644

IUPAC1-chloro-4-(1-nitropropan-2-yl)benzene
SMILESCC(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2/c1-7(6-11(12)13)8-2-4-9(10)5-3-8/h2-5,7H,6H2,1H3
InChIKeyYDAVJZGCMVOKPF-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.72
Rot. Bonds3

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

1-chloro-4-(1-nitropropan-2-yl)benzene (PubChem CID 11367644) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 1-chloro-4-(1-nitropropan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-nitropropan-2-yl)benzene
PubChem CID11367644
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name1-chloro-4-(1-nitropropan-2-yl)benzene
SMILESCC(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2/c1-7(6-11(12)13)8-2-4-9(10)5-3-8/h2-5,7H,6H2,1H3
InChIKeyYDAVJZGCMVOKPF-UHFFFAOYSA-N
XLogP2.72
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.72
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-chloro-4-(1-nitropropan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(1-nitropropan-2-yl)benzene (CID 11367644) is 1-chloro-4-(1-nitropropan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1-nitropropan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(1-nitropropan-2-yl)benzene is CC(C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-nitropropan-2-yl)benzene?
The InChIKey is YDAVJZGCMVOKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-7(6-11(12)13)8-2-4-9(10)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of 1-chloro-4-(1-nitropropan-2-yl)benzene?
1-chloro-4-(1-nitropropan-2-yl)benzene has a molecular weight of 199.64 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-nitropropan-2-yl)benzene is sourced from PubChem (CID 11367644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).