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

C12H10BrClN2O2S — CID 104815107

IUPAC2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NCc2ccc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrClN2O2S/c1-7-4-9(13)10(5-11(7)16(17)18)15-6-8-2-3-12(14)19-8/h2-5,15H,6H2,1H3
InChIKeyGIQPWPQLXKOLHQ-UHFFFAOYSA-N
MW361.65 g/mol
LogP4.99
Rot. Bonds4

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

2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline (PubChem CID 104815107) has the molecular formula C12H10BrClN2O2S and a molecular weight of 361.65 g/mol. Its IUPAC name is 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
PubChem CID104815107
Molecular FormulaC12H10BrClN2O2S
Molecular Weight361.65 g/mol
Exact Mass359.93
IUPAC Name2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NCc2ccc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrClN2O2S/c1-7-4-9(13)10(5-11(7)16(17)18)15-6-8-2-3-12(14)19-8/h2-5,15H,6H2,1H3
InChIKeyGIQPWPQLXKOLHQ-UHFFFAOYSA-N
XLogP4.99
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 54.99
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-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757620
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
CID 104815103
5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile
CID 104814810
2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104815004
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
CID 104814948
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104815049
N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80719127
6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol
CID 104815034
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
CID 102832918
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
CID 102832265

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline?
The IUPAC name of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline (CID 104815107) is 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline?
The canonical SMILES for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline is Cc1cc(Br)c(NCc2ccc(Cl)s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline?
The InChIKey is GIQPWPQLXKOLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O2S/c1-7-4-9(13)10(5-11(7)16(17)18)15-6-8-2-3-12(14)19-8/h2-5,15H,6H2,1H3.
What are the key properties of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline?
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline has a molecular weight of 361.65 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline is sourced from PubChem (CID 104815107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).