N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine

C11H10BrN3O2S — CID 83268193

IUPACN-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
SMILESCc1cnc(NCc2cc(Br)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN3O2S/c1-7-4-13-11(3-10(7)15(16)17)14-5-9-2-8(12)6-18-9/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyUAOXYBFDMJEIPR-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.73
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine

N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine (PubChem CID 83268193) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
PubChem CID83268193
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
SMILESCc1cnc(NCc2cc(Br)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN3O2S/c1-7-4-13-11(3-10(7)15(16)17)14-5-9-2-8(12)6-18-9/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyUAOXYBFDMJEIPR-UHFFFAOYSA-N
XLogP3.73
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.73
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-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83268566
N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83266878
N-[(4-bromothiophen-2-yl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 66279394
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine
CID 114043326
5-methyl-4-nitro-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 83267359
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol
CID 114332551
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 106373391
5-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 83267804
2-[(5-methyl-4-nitro-2-pyridinyl)amino]ethanesulfonamide
CID 83268563
N-[[2-(aminomethyl)phenyl]methyl]-5-methyl-4-nitropyridin-2-amine
CID 83271433
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine
CID 79176589

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine (CID 83268193) is N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine is Cc1cnc(NCc2cc(Br)cs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine?
The InChIKey is UAOXYBFDMJEIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-7-4-13-11(3-10(7)15(16)17)14-5-9-2-8(12)6-18-9/h2-4,6H,5H2,1H3,(H,13,14).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine?
N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine has a molecular weight of 328.19 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine is sourced from PubChem (CID 83268193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).