4-chloro-2-nitro-6-(propylaminomethyl)phenol

C10H13ClN2O3 — CID 115602865

IUPAC4-chloro-2-nitro-6-(propylaminomethyl)phenol
SMILESCCCNCc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H13ClN2O3/c1-2-3-12-6-7-4-8(11)5-9(10(7)14)13(15)16/h4-5,12,14H,2-3,6H2,1H3
InChIKeyCWFPZGPILUQBCI-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.45
Rot. Bonds5

About 4-chloro-2-nitro-6-(propylaminomethyl)phenol

4-chloro-2-nitro-6-(propylaminomethyl)phenol (PubChem CID 115602865) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 4-chloro-2-nitro-6-(propylaminomethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-nitro-6-(propylaminomethyl)phenol
PubChem CID115602865
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name4-chloro-2-nitro-6-(propylaminomethyl)phenol
SMILESCCCNCc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H13ClN2O3/c1-2-3-12-6-7-4-8(11)5-9(10(7)14)13(15)16/h4-5,12,14H,2-3,6H2,1H3
InChIKeyCWFPZGPILUQBCI-UHFFFAOYSA-N
XLogP2.45
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-chloro-2-nitro-6-(propylaminomethyl)phenol?
The IUPAC name of 4-chloro-2-nitro-6-(propylaminomethyl)phenol (CID 115602865) is 4-chloro-2-nitro-6-(propylaminomethyl)phenol.
What is the SMILES notation for 4-chloro-2-nitro-6-(propylaminomethyl)phenol?
The canonical SMILES for 4-chloro-2-nitro-6-(propylaminomethyl)phenol is CCCNCc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-chloro-2-nitro-6-(propylaminomethyl)phenol?
The InChIKey is CWFPZGPILUQBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-2-3-12-6-7-4-8(11)5-9(10(7)14)13(15)16/h4-5,12,14H,2-3,6H2,1H3.
What are the key properties of 4-chloro-2-nitro-6-(propylaminomethyl)phenol?
4-chloro-2-nitro-6-(propylaminomethyl)phenol has a molecular weight of 244.68 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-6-(propylaminomethyl)phenol is sourced from PubChem (CID 115602865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).