(1-chloro-4-nitropentoxy)methylbenzene

C12H16ClNO3 — CID 174530456

IUPAC(1-chloro-4-nitropentoxy)methylbenzene
SMILESCC(CCC(Cl)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO3/c1-10(14(15)16)7-8-12(13)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyCNDCSANXJZAVOF-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.21
Rot. Bonds7

About (1-chloro-4-nitropentoxy)methylbenzene

(1-chloro-4-nitropentoxy)methylbenzene (PubChem CID 174530456) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (1-chloro-4-nitropentoxy)methylbenzene.

Molecular Properties

Compound Name(1-chloro-4-nitropentoxy)methylbenzene
PubChem CID174530456
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name(1-chloro-4-nitropentoxy)methylbenzene
SMILESCC(CCC(Cl)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO3/c1-10(14(15)16)7-8-12(13)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyCNDCSANXJZAVOF-UHFFFAOYSA-N
XLogP3.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.21
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

1-chloroethoxymethylbenzene
CID 12510706
(2-nitro-1-phenylmethoxybutoxy)methylbenzene
CID 134937850
[(E,2S)-4-nitrobut-3-en-2-yl]oxymethylbenzene
CID 10910719
(2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid
CID 175615578
3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol
CID 71407886
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 158058432
(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
CID 141136218
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
methane;[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 163761543
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
3,4-bis(phenylmethoxy)pentan-1-ol
CID 123654711

Frequently Asked Questions

What is the IUPAC name of (1-chloro-4-nitropentoxy)methylbenzene?
The IUPAC name of (1-chloro-4-nitropentoxy)methylbenzene (CID 174530456) is (1-chloro-4-nitropentoxy)methylbenzene.
What is the SMILES notation for (1-chloro-4-nitropentoxy)methylbenzene?
The canonical SMILES for (1-chloro-4-nitropentoxy)methylbenzene is CC(CCC(Cl)OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (1-chloro-4-nitropentoxy)methylbenzene?
The InChIKey is CNDCSANXJZAVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-10(14(15)16)7-8-12(13)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of (1-chloro-4-nitropentoxy)methylbenzene?
(1-chloro-4-nitropentoxy)methylbenzene has a molecular weight of 257.72 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-4-nitropentoxy)methylbenzene is sourced from PubChem (CID 174530456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).