N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine

C11H10ClN3O2S — CID 80719127

IUPACN-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine
SMILESCc1nc(NCc2ccc(Cl)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O2S/c1-7-9(15(16)17)3-5-11(14-7)13-6-8-2-4-10(12)18-8/h2-5H,6H2,1H3,(H,13,14)
InChIKeyWASCQLKWAOMUOW-UHFFFAOYSA-N
MW283.74 g/mol
LogP3.63
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine

N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine (PubChem CID 80719127) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine
PubChem CID80719127
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine
SMILESCc1nc(NCc2ccc(Cl)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O2S/c1-7-9(15(16)17)3-5-11(14-7)13-6-8-2-4-10(12)18-8/h2-5H,6H2,1H3,(H,13,14)
InChIKeyWASCQLKWAOMUOW-UHFFFAOYSA-N
XLogP3.63
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-6-methoxy-3-nitropyridin-2-amine
CID 79883840
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757620
N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 116650504
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
N-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80718457
6-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 80718363
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
CID 104815107
N-but-2-ynyl-6-methyl-5-nitropyridin-2-amine
CID 115903970
6-methyl-5-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 80718550
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310767
1-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-2-ol
CID 11436054
N-(2-methoxypropyl)-6-methyl-5-nitropyridin-2-amine
CID 102698850

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine (CID 80719127) is N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine is Cc1nc(NCc2ccc(Cl)s2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine?
The InChIKey is WASCQLKWAOMUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c1-7-9(15(16)17)3-5-11(14-7)13-6-8-2-4-10(12)18-8/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine?
N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine has a molecular weight of 283.74 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 80719127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).