5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine

C8H10ClN3O3 — CID 151626398

IUPAC5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine
SMILESCCOc1c(Cl)cc(N)c([N+](=O)[O-])c1N
InChIInChI=1S/C8H10ClN3O3/c1-2-15-8-4(9)3-5(10)7(6(8)11)12(13)14/h3H,2,10-11H2,1H3
InChIKeyQPOZYOHSCOURGC-UHFFFAOYSA-N
MW231.64 g/mol
LogP1.81
Rot. Bonds3

About 5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine

5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine (PubChem CID 151626398) has the molecular formula C8H10ClN3O3 and a molecular weight of 231.64 g/mol. Its IUPAC name is 5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine
PubChem CID151626398
Molecular FormulaC8H10ClN3O3
Molecular Weight231.64 g/mol
Exact Mass231.04
IUPAC Name5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine
SMILESCCOc1c(Cl)cc(N)c([N+](=O)[O-])c1N
InChIInChI=1S/C8H10ClN3O3/c1-2-15-8-4(9)3-5(10)7(6(8)11)12(13)14/h3H,2,10-11H2,1H3
InChIKeyQPOZYOHSCOURGC-UHFFFAOYSA-N
XLogP1.81
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine?
The IUPAC name of 5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine (CID 151626398) is 5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine is CCOc1c(Cl)cc(N)c([N+](=O)[O-])c1N.
What is the InChIKey of 5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine?
The InChIKey is QPOZYOHSCOURGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O3/c1-2-15-8-4(9)3-5(10)7(6(8)11)12(13)14/h3H,2,10-11H2,1H3.
What are the key properties of 5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine?
5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine has a molecular weight of 231.64 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 151626398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).