1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene

C17H17NO3 — CID 118355566

IUPAC1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(C(OCC2CC2)c2ccccc2)c1
InChIInChI=1S/C17H17NO3/c19-18(20)16-8-4-7-15(11-16)17(21-12-13-9-10-13)14-5-2-1-3-6-14/h1-8,11,13,17H,9-10,12H2
InChIKeyDTKHWPUGMSGNCU-UHFFFAOYSA-N
MW283.33 g/mol
LogP4.11
Rot. Bonds6

About 1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene

1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene (PubChem CID 118355566) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene
PubChem CID118355566
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(C(OCC2CC2)c2ccccc2)c1
InChIInChI=1S/C17H17NO3/c19-18(20)16-8-4-7-15(11-16)17(21-12-13-9-10-13)14-5-2-1-3-6-14/h1-8,11,13,17H,9-10,12H2
InChIKeyDTKHWPUGMSGNCU-UHFFFAOYSA-N
XLogP4.11
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
(3-nitrophenyl) 2-benzhydryloxyacetate
CID 19020264
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
4-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 106127516
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
(S)-cyclopentyl-(3-nitrophenyl)methanamine
CID 131494278
(S)-cyclobutyl-(3-nitrophenyl)methanamine
CID 131565332
1-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
(R)-cyclopentyl-(3-nitrophenyl)methanamine
CID 130054477
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
(R)-cyclopentyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198023

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene?
The IUPAC name of 1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene (CID 118355566) is 1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene.
What is the SMILES notation for 1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene?
The canonical SMILES for 1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(C(OCC2CC2)c2ccccc2)c1.
What is the InChIKey of 1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene?
The InChIKey is DTKHWPUGMSGNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-18(20)16-8-4-7-15(11-16)17(21-12-13-9-10-13)14-5-2-1-3-6-14/h1-8,11,13,17H,9-10,12H2.
What are the key properties of 1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene?
1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene has a molecular weight of 283.33 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene is sourced from PubChem (CID 118355566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).