6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate

C24H21N3O7 — CID 151895809

IUPAC6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
SMILESN#Cc1ccc2cc(OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C24H21N3O7/c25-16-17-5-6-19-14-23(8-7-18(19)11-17)33-9-3-1-2-4-10-34-24(28)20-12-21(26(29)30)15-22(13-20)27(31)32/h5-8,11-15H,1-4,9-10H2
InChIKeySRRPAJMDWLCXKC-UHFFFAOYSA-N
MW463.45 g/mol
LogP5.32
Rot. Bonds11

About 6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate

6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate (PubChem CID 151895809) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is 6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
PubChem CID151895809
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Name6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
SMILESN#Cc1ccc2cc(OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C24H21N3O7/c25-16-17-5-6-19-14-23(8-7-18(19)11-17)33-9-3-1-2-4-10-34-24(28)20-12-21(26(29)30)15-22(13-20)27(31)32/h5-8,11-15H,1-4,9-10H2
InChIKeySRRPAJMDWLCXKC-UHFFFAOYSA-N
XLogP5.32
TPSA145.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate
CID 59839113
6-(4-aminobutoxy)naphthalene-2-carbonitrile
CID 71373025
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
10-(3,5-dinitrobenzoyl)oxydecanoic acid
CID 121351031
6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate
CID 89401460
6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate
CID 139674276
2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46806774
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783

Frequently Asked Questions

What is the IUPAC name of 6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate?
The IUPAC name of 6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate (CID 151895809) is 6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate.
What is the SMILES notation for 6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate?
The canonical SMILES for 6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate is N#Cc1ccc2cc(OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2c1.
What is the InChIKey of 6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate?
The InChIKey is SRRPAJMDWLCXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7/c25-16-17-5-6-19-14-23(8-7-18(19)11-17)33-9-3-1-2-4-10-34-24(28)20-12-21(26(29)30)15-22(13-20)27(31)32/h5-8,11-15H,1-4,9-10H2.
What are the key properties of 6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate?
6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate has a molecular weight of 463.45 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate is sourced from PubChem (CID 151895809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).