N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline

C11H7BrCl2N2O2S — CID 102832265

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C11H7BrCl2N2O2S/c12-8-4-7(19-11(8)14)5-15-9-3-6(13)1-2-10(9)16(17)18/h1-4,15H,5H2
InChIKeyAFRLZBZCPRCBFR-UHFFFAOYSA-N
MW382.07 g/mol
LogP5.34
Rot. Bonds4

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline (PubChem CID 102832265) has the molecular formula C11H7BrCl2N2O2S and a molecular weight of 382.07 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
PubChem CID102832265
Molecular FormulaC11H7BrCl2N2O2S
Molecular Weight382.07 g/mol
Exact Mass379.88
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C11H7BrCl2N2O2S/c12-8-4-7(19-11(8)14)5-15-9-3-6(13)1-2-10(9)16(17)18/h1-4,15H,5H2
InChIKeyAFRLZBZCPRCBFR-UHFFFAOYSA-N
XLogP5.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.07
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
CID 102832918
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
5-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 115469621
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
CID 102830756
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline
CID 63429548
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 66111835
N-bromo-5-chloro-2-nitroaniline
CID 150892624
N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline
CID 66386269

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline (CID 102832265) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline is O=[N+]([O-])c1ccc(Cl)cc1NCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline?
The InChIKey is AFRLZBZCPRCBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl2N2O2S/c12-8-4-7(19-11(8)14)5-15-9-3-6(13)1-2-10(9)16(17)18/h1-4,15H,5H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline has a molecular weight of 382.07 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline is sourced from PubChem (CID 102832265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).