1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene

C12H16ClNO5 — CID 103415777

IUPAC1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
SMILESCOCCOCCCOc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H16ClNO5/c1-17-7-8-18-5-2-6-19-12-9-10(14(15)16)3-4-11(12)13/h3-4,9H,2,5-8H2,1H3
InChIKeyTWJUONUTQIYZFA-UHFFFAOYSA-N
MW289.71 g/mol
LogP2.68
Rot. Bonds9

About 1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene

1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene (PubChem CID 103415777) has the molecular formula C12H16ClNO5 and a molecular weight of 289.71 g/mol. Its IUPAC name is 1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
PubChem CID103415777
Molecular FormulaC12H16ClNO5
Molecular Weight289.71 g/mol
Exact Mass289.07
IUPAC Name1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
SMILESCOCCOCCCOc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H16ClNO5/c1-17-7-8-18-5-2-6-19-12-9-10(14(15)16)3-4-11(12)13/h3-4,9H,2,5-8H2,1H3
InChIKeyTWJUONUTQIYZFA-UHFFFAOYSA-N
XLogP2.68
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene
CID 103185215
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43462346
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
CID 115519762
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
methyl 2-amino-4-(2-chloro-5-nitrophenoxy)-2-methylbutanoate
CID 63992972
2-(2-azidoethoxy)-1-chloro-4-nitrobenzene
CID 63990768
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
ethyl 2-amino-4-(2-chloro-5-nitrophenoxy)butanoate
CID 63990596
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene?
The IUPAC name of 1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene (CID 103415777) is 1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene is COCCOCCCOc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene?
The InChIKey is TWJUONUTQIYZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5/c1-17-7-8-18-5-2-6-19-12-9-10(14(15)16)3-4-11(12)13/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene?
1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene has a molecular weight of 289.71 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene is sourced from PubChem (CID 103415777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).