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

C16H16N2O2 — CID 60816147

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2Cc3ccccc32)cc1
InChIInChI=1S/C16H16N2O2/c19-18(20)15-7-5-12(6-8-15)10-17-11-14-9-13-3-1-2-4-16(13)14/h1-8,14,17H,9-11H2
InChIKeyRXADURQUHAHSIX-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.02
Rot. Bonds5

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine (PubChem CID 60816147) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine
PubChem CID60816147
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2Cc3ccccc32)cc1
InChIInChI=1S/C16H16N2O2/c19-18(20)15-7-5-12(6-8-15)10-17-11-14-9-13-3-1-2-4-16(13)14/h1-8,14,17H,9-11H2
InChIKeyRXADURQUHAHSIX-UHFFFAOYSA-N
XLogP3.02
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine
CID 66396958
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine
CID 60816936
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
CID 66095323
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(furan-3-ylmethyl)methanamine
CID 63204459
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide
CID 84599425
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-ethylfuran-2-yl)methyl]methanamine
CID 62346347
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-[(3-nitrophenyl)methyl]methanamine
CID 79206156
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-fluoro-3-pyridinyl)methyl]methanamine
CID 104953641
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
CID 114505182
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107166183
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 60816794

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine (CID 60816147) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1ccc(CNCC2Cc3ccccc32)cc1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine?
The InChIKey is RXADURQUHAHSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-18(20)15-7-5-12(6-8-15)10-17-11-14-9-13-3-1-2-4-16(13)14/h1-8,14,17H,9-11H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine has a molecular weight of 268.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 60816147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).