N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline

C16H16N2O3 — CID 60816014

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCC2Cc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O3/c1-21-13-6-7-15(16(9-13)18(19)20)17-10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12,17H,8,10H2,1H3
InChIKeyUSBXIZHCVWMAPL-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.36
Rot. Bonds5

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline (PubChem CID 60816014) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline
PubChem CID60816014
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCC2Cc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O3/c1-21-13-6-7-15(16(9-13)18(19)20)17-10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12,17H,8,10H2,1H3
InChIKeyUSBXIZHCVWMAPL-UHFFFAOYSA-N
XLogP3.36
TPSA64.40 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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline
CID 66419675
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
CID 66095323
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline
CID 104624092
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide
CID 84599425
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline (CID 60816014) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline is COc1ccc(NCC2Cc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline?
The InChIKey is USBXIZHCVWMAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-21-13-6-7-15(16(9-13)18(19)20)17-10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12,17H,8,10H2,1H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline has a molecular weight of 284.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline is sourced from PubChem (CID 60816014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).