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

C15H13IN2O2 — CID 66095323

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2Cc3ccccc32)c(I)c1
InChIInChI=1S/C15H13IN2O2/c16-14-8-12(18(19)20)5-6-15(14)17-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,17H,7,9H2
InChIKeyTXWQOLLXFQSHMQ-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.95
Rot. Bonds4

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline (PubChem CID 66095323) has the molecular formula C15H13IN2O2 and a molecular weight of 380.19 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
PubChem CID66095323
Molecular FormulaC15H13IN2O2
Molecular Weight380.19 g/mol
Exact Mass380.00
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2Cc3ccccc32)c(I)c1
InChIInChI=1S/C15H13IN2O2/c16-14-8-12(18(19)20)5-6-15(14)17-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,17H,7,9H2
InChIKeyTXWQOLLXFQSHMQ-UHFFFAOYSA-N
XLogP3.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

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)-4-bromo-2-nitroaniline
CID 60817613
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline
CID 60816014
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine
CID 60816147
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine
CID 66396958
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline
CID 133375584
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine
CID 60816936
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129
2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549331

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline (CID 66095323) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline is O=[N+]([O-])c1ccc(NCC2Cc3ccccc32)c(I)c1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline?
The InChIKey is TXWQOLLXFQSHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O2/c16-14-8-12(18(19)20)5-6-15(14)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)-2-iodo-4-nitroaniline?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline has a molecular weight of 380.19 g/mol, XLogP of 3.95, 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)-2-iodo-4-nitroaniline is sourced from PubChem (CID 66095323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).