2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride

C15H12ClNO4 — CID 87823610

IUPAC2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
SMILESO=C(Cl)Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c16-15(18)9-12-8-13(6-7-14(12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyVSZZSGIAZCVHPA-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.48
Rot. Bonds6

About 2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride

2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride (PubChem CID 87823610) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride.

Molecular Properties

Compound Name2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
PubChem CID87823610
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
SMILESO=C(Cl)Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c16-15(18)9-12-8-13(6-7-14(12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyVSZZSGIAZCVHPA-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-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid
CID 70298417
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 67546640
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride?
The IUPAC name of 2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride (CID 87823610) is 2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride.
What is the SMILES notation for 2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride?
The canonical SMILES for 2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride is O=C(Cl)Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride?
The InChIKey is VSZZSGIAZCVHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-15(18)9-12-8-13(6-7-14(12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride?
2-(2-nitro-5-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-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride is sourced from PubChem (CID 87823610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).