1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one

C10H10ClNO4 — CID 21323877

IUPAC1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one
SMILESO=C(CCl)COCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10ClNO4/c11-5-10(13)7-16-6-8-1-3-9(4-2-8)12(14)15/h1-4H,5-7H2
InChIKeyQBEDICXAZBUPQT-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.92
Rot. Bonds6

About 1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one

1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one (PubChem CID 21323877) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one
PubChem CID21323877
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one
SMILESO=C(CCl)COCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10ClNO4/c11-5-10(13)7-16-6-8-1-3-9(4-2-8)12(14)15/h1-4H,5-7H2
InChIKeyQBEDICXAZBUPQT-UHFFFAOYSA-N
XLogP1.92
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[(4-chlorophenyl)methoxy]propan-2-one
CID 170561692
sodium;2-chloroacetate;1,4-dinitrobenzene
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2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740
1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
CID 70210038
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methoxyboronic acid
CID 11116985
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
1-nitro-4-(phosphorosooxymethyl)benzene
CID 58371231
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
CID 70634202
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one?
The IUPAC name of 1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one (CID 21323877) is 1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one.
What is the SMILES notation for 1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one?
The canonical SMILES for 1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one is O=C(CCl)COCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one?
The InChIKey is QBEDICXAZBUPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c11-5-10(13)7-16-6-8-1-3-9(4-2-8)12(14)15/h1-4H,5-7H2.
What are the key properties of 1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one?
1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one has a molecular weight of 243.65 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one is sourced from PubChem (CID 21323877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).