1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine

C16H15ClN2O2 — CID 66396958

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C16H15ClN2O2/c17-16-8-14(19(20)21)6-5-12(16)9-18-10-13-7-11-3-1-2-4-15(11)13/h1-6,8,13,18H,7,9-10H2
InChIKeyGTDJRGUMZRGWGW-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.68
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine (PubChem CID 66396958) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine
PubChem CID66396958
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C16H15ClN2O2/c17-16-8-14(19(20)21)6-5-12(16)9-18-10-13-7-11-3-1-2-4-15(11)13/h1-6,8,13,18H,7,9-10H2
InChIKeyGTDJRGUMZRGWGW-UHFFFAOYSA-N
XLogP3.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.68
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-[(4-nitrophenyl)methyl]methanamine
CID 60816147
4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide
CID 102664711
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114842025
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
CID 66095323
2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64911603
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide
CID 84599425
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine
CID 60816936
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 60816794
N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62636775
1-(2,6-dichloro-4-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133442202
3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66187647
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine (CID 66396958) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1ccc(CNCC2Cc3ccccc32)c(Cl)c1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine?
The InChIKey is GTDJRGUMZRGWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-16-8-14(19(20)21)6-5-12(16)9-18-10-13-7-11-3-1-2-4-15(11)13/h1-6,8,13,18H,7,9-10H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine has a molecular weight of 302.76 g/mol, XLogP of 3.68, 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-[(2-chloro-4-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 66396958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).