3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile

C16H13ClN2O4 — CID 112824321

IUPAC3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCOc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O4/c17-13-5-6-16(15(10-13)19(20)21)23-8-2-7-22-14-4-1-3-12(9-14)11-18/h1,3-6,9-10H,2,7-8H2
InChIKeyUKVBNDHQRLSOKH-UHFFFAOYSA-N
MW332.74 g/mol
LogP3.97
Rot. Bonds7

About 3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile

3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile (PubChem CID 112824321) has the molecular formula C16H13ClN2O4 and a molecular weight of 332.74 g/mol. Its IUPAC name is 3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile
PubChem CID112824321
Molecular FormulaC16H13ClN2O4
Molecular Weight332.74 g/mol
Exact Mass332.06
IUPAC Name3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCOc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O4/c17-13-5-6-16(15(10-13)19(20)21)23-8-2-7-22-14-4-1-3-12(9-14)11-18/h1,3-6,9-10H,2,7-8H2
InChIKeyUKVBNDHQRLSOKH-UHFFFAOYSA-N
XLogP3.97
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 53.97
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

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CID 51891677
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2-(4-chloro-2-nitrophenoxy)-N-(3-cyanophenyl)acetamide
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3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
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3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
4-chloro-2-nitro-1-pent-4-ynoxybenzene
CID 115870869
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
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CID 43657467

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile?
The IUPAC name of 3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile (CID 112824321) is 3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile is N#Cc1cccc(OCCCOc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile?
The InChIKey is UKVBNDHQRLSOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4/c17-13-5-6-16(15(10-13)19(20)21)23-8-2-7-22-14-4-1-3-12(9-14)11-18/h1,3-6,9-10H,2,7-8H2.
What are the key properties of 3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile?
3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile has a molecular weight of 332.74 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile is sourced from PubChem (CID 112824321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).