2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone

C15H12ClNO4 — CID 87698415

IUPAC2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
SMILESO=C(CCl)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c16-9-15(18)13-7-6-12(8-14(13)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyBYGWQWLWBRVATQ-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.60
Rot. Bonds6

About 2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone

2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone (PubChem CID 87698415) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
PubChem CID87698415
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
SMILESO=C(CCl)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c16-9-15(18)13-7-6-12(8-14(13)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyBYGWQWLWBRVATQ-UHFFFAOYSA-N
XLogP3.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.60
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

2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
4-chloro-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
CID 1105902
4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 60517936
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
2-chloro-1-(5-phenylmethoxy-1H-indol-3-yl)ethanone
CID 10891912
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone (CID 87698415) is 2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone is O=C(CCl)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone?
The InChIKey is BYGWQWLWBRVATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-9-15(18)13-7-6-12(8-14(13)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone?
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone has a molecular weight of 305.72 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 87698415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).