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

C13H13ClN2O2S — CID 104757620

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2O2S/c1-8-5-9(2)12(16(17)18)6-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3
InChIKeyRXGGITPRESQHBU-UHFFFAOYSA-N
MW296.78 g/mol
LogP4.54
Rot. Bonds4

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

N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline (PubChem CID 104757620) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
PubChem CID104757620
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2O2S/c1-8-5-9(2)12(16(17)18)6-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3
InChIKeyRXGGITPRESQHBU-UHFFFAOYSA-N
XLogP4.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.54
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

2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
CID 104815107
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80719127
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103145087
N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757417
5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide
CID 104757446
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43676884

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline (CID 104757620) is N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline is Cc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
The InChIKey is RXGGITPRESQHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8-5-9(2)12(16(17)18)6-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline has a molecular weight of 296.78 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline is sourced from PubChem (CID 104757620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).