1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C13H13N3O4S — CID 103528033

IUPAC1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCc1c(CNCc2ccc([N+](=O)[O-])s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4S/c1-9-10(3-2-4-12(9)15(17)18)7-14-8-11-5-6-13(21-11)16(19)20/h2-6,14H,7-8H2,1H3
InChIKeyXFBWDIJOQQCORC-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.16
Rot. Bonds6

About 1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 103528033) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID103528033
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCc1c(CNCc2ccc([N+](=O)[O-])s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4S/c1-9-10(3-2-4-12(9)15(17)18)7-14-8-11-5-6-13(21-11)16(19)20/h2-6,14H,7-8H2,1H3
InChIKeyXFBWDIJOQQCORC-UHFFFAOYSA-N
XLogP3.16
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114678
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114870
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103820239
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43509008
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983
3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol
CID 103114699
1-(3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 43509052

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 103528033) is 1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is Cc1c(CNCc2ccc([N+](=O)[O-])s2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is XFBWDIJOQQCORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-9-10(3-2-4-12(9)15(17)18)7-14-8-11-5-6-13(21-11)16(19)20/h2-6,14H,7-8H2,1H3.
What are the key properties of 1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 307.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 103528033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).