1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one

C9H9ClN2O4 — CID 88657132

IUPAC1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one
SMILESNC(Oc1ccc([N+](=O)[O-])cc1)C(=O)CCl
InChIInChI=1S/C9H9ClN2O4/c10-5-8(13)9(11)16-7-3-1-6(2-4-7)12(14)15/h1-4,9H,5,11H2
InChIKeyLWVJNKBSIDQVNM-UHFFFAOYSA-N
MW244.63 g/mol
LogP1.07
Rot. Bonds5

About 1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one

1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one (PubChem CID 88657132) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is 1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one.

Molecular Properties

Compound Name1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one
PubChem CID88657132
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Name1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one
SMILESNC(Oc1ccc([N+](=O)[O-])cc1)C(=O)CCl
InChIInChI=1S/C9H9ClN2O4/c10-5-8(13)9(11)16-7-3-1-6(2-4-7)12(14)15/h1-4,9H,5,11H2
InChIKeyLWVJNKBSIDQVNM-UHFFFAOYSA-N
XLogP1.07
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one?
The IUPAC name of 1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one (CID 88657132) is 1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one.
What is the SMILES notation for 1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one?
The canonical SMILES for 1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one is NC(Oc1ccc([N+](=O)[O-])cc1)C(=O)CCl.
What is the InChIKey of 1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one?
The InChIKey is LWVJNKBSIDQVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c10-5-8(13)9(11)16-7-3-1-6(2-4-7)12(14)15/h1-4,9H,5,11H2.
What are the key properties of 1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one?
1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one has a molecular weight of 244.63 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-chloro-1-(4-nitrophenoxy)propan-2-one is sourced from PubChem (CID 88657132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).