1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene

C13H18ClNO4 — CID 112587537

IUPAC1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene
SMILESCC(C)(C)OCCOCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H18ClNO4/c1-13(2,3)19-7-6-18-9-10-8-11(15(16)17)4-5-12(10)14/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHKPDSNJJHZXOEC-UHFFFAOYSA-N
MW287.74 g/mol
LogP3.58
Rot. Bonds6

About 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene

1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene (PubChem CID 112587537) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene
PubChem CID112587537
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene
SMILESCC(C)(C)OCCOCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H18ClNO4/c1-13(2,3)19-7-6-18-9-10-8-11(15(16)17)4-5-12(10)14/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHKPDSNJJHZXOEC-UHFFFAOYSA-N
XLogP3.58
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chloro-2-(2-ethoxyethoxymethyl)-4-nitrobenzene
CID 43350428
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
CID 82956634
1-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitrobenzene
CID 112587524
1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene
CID 66321968
1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene
CID 102722054
N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine
CID 115942201
2-[(2-chloro-4-nitrophenyl)methoxy]ethanamine
CID 62343808
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589
2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene
CID 107348769
1-chloro-2-[(2-methylphenoxy)methyl]-4-nitrobenzene
CID 43169195

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene?
The IUPAC name of 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene (CID 112587537) is 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene is CC(C)(C)OCCOCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene?
The InChIKey is HKPDSNJJHZXOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-13(2,3)19-7-6-18-9-10-8-11(15(16)17)4-5-12(10)14/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene?
1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene has a molecular weight of 287.74 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene is sourced from PubChem (CID 112587537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).