2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene

C9H10ClNO4 — CID 174987281

IUPAC2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1OC(C)Cl
InChIInChI=1S/C9H10ClNO4/c1-6(10)15-9-5-7(11(12)13)3-4-8(9)14-2/h3-6H,1-2H3
InChIKeyPTYZBXPNFAISRV-UHFFFAOYSA-N
MW231.64 g/mol
LogP2.57
Rot. Bonds4

About 2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene

2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene (PubChem CID 174987281) has the molecular formula C9H10ClNO4 and a molecular weight of 231.64 g/mol. Its IUPAC name is 2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
PubChem CID174987281
Molecular FormulaC9H10ClNO4
Molecular Weight231.64 g/mol
Exact Mass231.03
IUPAC Name2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1OC(C)Cl
InChIInChI=1S/C9H10ClNO4/c1-6(10)15-9-5-7(11(12)13)3-4-8(9)14-2/h3-6H,1-2H3
InChIKeyPTYZBXPNFAISRV-UHFFFAOYSA-N
XLogP2.57
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
CID 9356044
4-(2-methoxy-5-nitrophenoxy)pentanoic acid
CID 62213612
1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene
CID 70163100
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 7931835
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947242
2-[1-(2-methoxy-5-nitrophenoxy)ethyl]pyrrolidine
CID 67692652
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
3-(2-methoxy-4-nitrophenoxy)butanenitrile
CID 114997056
2-(2-methoxy-4-nitrophenoxy)-N-methylpropan-1-amine
CID 106840021

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene?
The IUPAC name of 2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene (CID 174987281) is 2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene.
What is the SMILES notation for 2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene?
The canonical SMILES for 2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene is COc1ccc([N+](=O)[O-])cc1OC(C)Cl.
What is the InChIKey of 2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene?
The InChIKey is PTYZBXPNFAISRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4/c1-6(10)15-9-5-7(11(12)13)3-4-8(9)14-2/h3-6H,1-2H3.
What are the key properties of 2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene?
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene has a molecular weight of 231.64 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene is sourced from PubChem (CID 174987281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).