1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene

C14H12ClNO3 — CID 39376854

IUPAC1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(-c2ccc(OCCCl)cc2)c1
InChIInChI=1S/C14H12ClNO3/c15-8-9-19-14-6-4-11(5-7-14)12-2-1-3-13(10-12)16(17)18/h1-7,10H,8-9H2
InChIKeyIKNSVICTVVHDAX-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.88
Rot. Bonds5

About 1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene

1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene (PubChem CID 39376854) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene
PubChem CID39376854
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(-c2ccc(OCCCl)cc2)c1
InChIInChI=1S/C14H12ClNO3/c15-8-9-19-14-6-4-11(5-7-14)12-2-1-3-13(10-12)16(17)18/h1-7,10H,8-9H2
InChIKeyIKNSVICTVVHDAX-UHFFFAOYSA-N
XLogP3.88
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.88
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-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene
CID 39396726
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine
CID 57448093
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
4-[2-(3-nitrophenoxy)ethoxy]benzenesulfonamide
CID 32706977
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene?
The IUPAC name of 1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene (CID 39376854) is 1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene.
What is the SMILES notation for 1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene?
The canonical SMILES for 1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(-c2ccc(OCCCl)cc2)c1.
What is the InChIKey of 1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene?
The InChIKey is IKNSVICTVVHDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-8-9-19-14-6-4-11(5-7-14)12-2-1-3-13(10-12)16(17)18/h1-7,10H,8-9H2.
What are the key properties of 1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene?
1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene has a molecular weight of 277.71 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene is sourced from PubChem (CID 39376854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).