2-nitro-5-(3-phenylpropoxy)benzonitrile

C16H14N2O3 — CID 115501528

IUPAC2-nitro-5-(3-phenylpropoxy)benzonitrile
SMILESN#Cc1cc(OCCCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O3/c17-12-14-11-15(8-9-16(14)18(19)20)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyIBXJOWUYJGKDRX-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.48
Rot. Bonds6

About 2-nitro-5-(3-phenylpropoxy)benzonitrile

2-nitro-5-(3-phenylpropoxy)benzonitrile (PubChem CID 115501528) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-nitro-5-(3-phenylpropoxy)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(3-phenylpropoxy)benzonitrile
PubChem CID115501528
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-nitro-5-(3-phenylpropoxy)benzonitrile
SMILESN#Cc1cc(OCCCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O3/c17-12-14-11-15(8-9-16(14)18(19)20)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyIBXJOWUYJGKDRX-UHFFFAOYSA-N
XLogP3.48
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-nitro-5-(3-phenylpropoxy)aniline
CID 106752038
5-heptoxy-2-nitrobenzonitrile
CID 115501456
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
5-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
CID 66996234
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
2-fluoro-4-(4-phenylbutoxy)benzonitrile
CID 114335058
5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
CID 115501554
5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500593
5-(2-iodophenoxy)-2-nitrobenzonitrile
CID 115500025

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(3-phenylpropoxy)benzonitrile?
The IUPAC name of 2-nitro-5-(3-phenylpropoxy)benzonitrile (CID 115501528) is 2-nitro-5-(3-phenylpropoxy)benzonitrile.
What is the SMILES notation for 2-nitro-5-(3-phenylpropoxy)benzonitrile?
The canonical SMILES for 2-nitro-5-(3-phenylpropoxy)benzonitrile is N#Cc1cc(OCCCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(3-phenylpropoxy)benzonitrile?
The InChIKey is IBXJOWUYJGKDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-12-14-11-15(8-9-16(14)18(19)20)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2.
What are the key properties of 2-nitro-5-(3-phenylpropoxy)benzonitrile?
2-nitro-5-(3-phenylpropoxy)benzonitrile has a molecular weight of 282.30 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(3-phenylpropoxy)benzonitrile is sourced from PubChem (CID 115501528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).