2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene

C14H11ClN2O6 — CID 52617910

IUPAC2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
SMILESO=[N+]([O-])c1cccc(OCCOc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C14H11ClN2O6/c15-13-9-11(17(20)21)4-5-14(13)23-7-6-22-12-3-1-2-10(8-12)16(18)19/h1-5,8-9H,6-7H2
InChIKeyKOBUWCWRYDPQJW-UHFFFAOYSA-N
MW338.70 g/mol
LogP3.61
Rot. Bonds7

About 2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene

2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene (PubChem CID 52617910) has the molecular formula C14H11ClN2O6 and a molecular weight of 338.70 g/mol. Its IUPAC name is 2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene.

Molecular Properties

Compound Name2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
PubChem CID52617910
Molecular FormulaC14H11ClN2O6
Molecular Weight338.70 g/mol
Exact Mass338.03
IUPAC Name2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
SMILESO=[N+]([O-])c1cccc(OCCOc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C14H11ClN2O6/c15-13-9-11(17(20)21)4-5-14(13)23-7-6-22-12-3-1-2-10(8-12)16(18)19/h1-5,8-9H,6-7H2
InChIKeyKOBUWCWRYDPQJW-UHFFFAOYSA-N
XLogP3.61
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.70
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
5-chloro-2-[2-(3-nitrophenoxy)ethoxy]benzamide
CID 52618493
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 29015240
1-nitro-3-octoxybenzene
CID 3442932
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
4-[2-(3-nitrophenoxy)ethoxy]benzenesulfonamide
CID 32706977
N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine
CID 29015244
(2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate
CID 8881641

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene?
The IUPAC name of 2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene (CID 52617910) is 2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene.
What is the SMILES notation for 2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene?
The canonical SMILES for 2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene is O=[N+]([O-])c1cccc(OCCOc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene?
The InChIKey is KOBUWCWRYDPQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O6/c15-13-9-11(17(20)21)4-5-14(13)23-7-6-22-12-3-1-2-10(8-12)16(18)19/h1-5,8-9H,6-7H2.
What are the key properties of 2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene?
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene has a molecular weight of 338.70 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene is sourced from PubChem (CID 52617910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).