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

C15H13BrN2O2 — CID 60817613

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCC1Cc2ccccc21
InChIInChI=1S/C15H13BrN2O2/c16-12-5-6-14(15(8-12)18(19)20)17-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,17H,7,9H2
InChIKeyMTALXTBGDMRZAJ-UHFFFAOYSA-N
MW333.19 g/mol
LogP4.11
Rot. Bonds4

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline (PubChem CID 60817613) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
PubChem CID60817613
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCC1Cc2ccccc21
InChIInChI=1S/C15H13BrN2O2/c16-12-5-6-14(15(8-12)18(19)20)17-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,17H,7,9H2
InChIKeyMTALXTBGDMRZAJ-UHFFFAOYSA-N
XLogP4.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 54.11
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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline
CID 60816014
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
CID 66095323
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline
CID 66419693
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
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)-2,5-dibromobenzenesulfonamide
CID 60824398
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116528153
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline
CID 82757471
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline
CID 102853360
2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene
CID 114382434
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline (CID 60817613) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline is O=[N+]([O-])c1cc(Br)ccc1NCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline?
The InChIKey is MTALXTBGDMRZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c16-12-5-6-14(15(8-12)18(19)20)17-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,17H,7,9H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline has a molecular weight of 333.19 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline is sourced from PubChem (CID 60817613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).