[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine

C16H16N2O3 — CID 66418290

IUPAC[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine
SMILESNCc1ccc(OCC2Cc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O3/c17-9-11-5-6-16(15(7-11)18(19)20)21-10-13-8-12-3-1-2-4-14(12)13/h1-7,13H,8-10,17H2
InChIKeyHJZCBELSJIUGOV-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.77
Rot. Bonds5

About [4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine

[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine (PubChem CID 66418290) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is [4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine.

Molecular Properties

Compound Name[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine
PubChem CID66418290
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine
SMILESNCc1ccc(OCC2Cc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O3/c17-9-11-5-6-16(15(7-11)18(19)20)21-10-13-8-12-3-1-2-4-14(12)13/h1-7,13H,8-10,17H2
InChIKeyHJZCBELSJIUGOV-UHFFFAOYSA-N
XLogP2.77
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol
CID 66419727
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61313011
[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine
CID 102939411
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol
CID 60880014
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60877749
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
[3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine
CID 63771057
7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66417199
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672

Frequently Asked Questions

What is the IUPAC name of [4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine?
The IUPAC name of [4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine (CID 66418290) is [4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine.
What is the SMILES notation for [4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine?
The canonical SMILES for [4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine is NCc1ccc(OCC2Cc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine?
The InChIKey is HJZCBELSJIUGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-9-11-5-6-16(15(7-11)18(19)20)21-10-13-8-12-3-1-2-4-14(12)13/h1-7,13H,8-10,17H2.
What are the key properties of [4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine?
[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine has a molecular weight of 284.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine is sourced from PubChem (CID 66418290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).