2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene

C14H12ClNO3 — CID 11832719

IUPAC2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)cc1CCl
InChIInChI=1S/C14H12ClNO3/c15-9-12-8-13(6-7-14(12)16(17)18)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyZRAOEQBGZDBBQV-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.91
Rot. Bonds5

About 2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene

2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene (PubChem CID 11832719) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene.

Molecular Properties

Compound Name2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
PubChem CID11832719
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)cc1CCl
InChIInChI=1S/C14H12ClNO3/c15-9-12-8-13(6-7-14(12)16(17)18)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyZRAOEQBGZDBBQV-UHFFFAOYSA-N
XLogP3.91
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene
CID 135019689
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031167
[5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol
CID 11376403
3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid
CID 70298417

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene?
The IUPAC name of 2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene (CID 11832719) is 2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene.
What is the SMILES notation for 2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene?
The canonical SMILES for 2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene is O=[N+]([O-])c1ccc(OCc2ccccc2)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene?
The InChIKey is ZRAOEQBGZDBBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-9-12-8-13(6-7-14(12)16(17)18)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene?
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene has a molecular weight of 277.71 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene is sourced from PubChem (CID 11832719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).