2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride

C15H12ClNO4 — CID 54561819

IUPAC2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
SMILESO=C(Cl)Cc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1
InChIInChI=1S/C15H12ClNO4/c16-15(18)9-12-6-7-13(17(19)20)14(8-12)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyZRBVEEOYBJMVFG-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.48
Rot. Bonds6

About 2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride

2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride (PubChem CID 54561819) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride.

Molecular Properties

Compound Name2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
PubChem CID54561819
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
SMILESO=C(Cl)Cc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1
InChIInChI=1S/C15H12ClNO4/c16-15(18)9-12-6-7-13(17(19)20)14(8-12)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyZRBVEEOYBJMVFG-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate
CID 150277979
2-(4-nitro-3-phenylmethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 69440571
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
CID 62115919
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 68840966
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride?
The IUPAC name of 2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride (CID 54561819) is 2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride.
What is the SMILES notation for 2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride?
The canonical SMILES for 2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride is O=C(Cl)Cc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1.
What is the InChIKey of 2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride?
The InChIKey is ZRBVEEOYBJMVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-15(18)9-12-6-7-13(17(19)20)14(8-12)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride?
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride has a molecular weight of 305.72 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride is sourced from PubChem (CID 54561819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).