2-(4-nitrothiophen-3-yl)benzene-1,3-diamine

C10H9N3O2S — CID 22644261

IUPAC2-(4-nitrothiophen-3-yl)benzene-1,3-diamine
SMILESNc1cccc(N)c1-c1cscc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O2S/c11-7-2-1-3-8(12)10(7)6-4-16-5-9(6)13(14)15/h1-5H,11-12H2
InChIKeyQCZHDEJVWDUMMI-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.49
Rot. Bonds2

About 2-(4-nitrothiophen-3-yl)benzene-1,3-diamine

2-(4-nitrothiophen-3-yl)benzene-1,3-diamine (PubChem CID 22644261) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-(4-nitrothiophen-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-(4-nitrothiophen-3-yl)benzene-1,3-diamine
PubChem CID22644261
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name2-(4-nitrothiophen-3-yl)benzene-1,3-diamine
SMILESNc1cccc(N)c1-c1cscc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O2S/c11-7-2-1-3-8(12)10(7)6-4-16-5-9(6)13(14)15/h1-5H,11-12H2
InChIKeyQCZHDEJVWDUMMI-UHFFFAOYSA-N
XLogP2.49
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-(4-nitrothiophen-3-yl)thiophene
CID 13447423
3-fluoro-2-(2-fluoro-3-nitrophenyl)aniline
CID 175739955
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;sulfane
CID 175331446
acetylene;2-nitroaniline
CID 142135116
2,6-diaminophenol;2,6-dinitrophenol
CID 161330338
2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline
CID 141030925
3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol
CID 22173866
ethane;8-nitronaphthalen-1-amine
CID 143448264
potassium 2-amino-6-nitrobenzoate
CID 71764475
1,2-diamino-5-nitroanthracene-9,10-dione
CID 67822246
3-nitro-2-propylaniline
CID 70010026

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrothiophen-3-yl)benzene-1,3-diamine?
The IUPAC name of 2-(4-nitrothiophen-3-yl)benzene-1,3-diamine (CID 22644261) is 2-(4-nitrothiophen-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-(4-nitrothiophen-3-yl)benzene-1,3-diamine?
The canonical SMILES for 2-(4-nitrothiophen-3-yl)benzene-1,3-diamine is Nc1cccc(N)c1-c1cscc1[N+](=O)[O-].
What is the InChIKey of 2-(4-nitrothiophen-3-yl)benzene-1,3-diamine?
The InChIKey is QCZHDEJVWDUMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c11-7-2-1-3-8(12)10(7)6-4-16-5-9(6)13(14)15/h1-5H,11-12H2.
What are the key properties of 2-(4-nitrothiophen-3-yl)benzene-1,3-diamine?
2-(4-nitrothiophen-3-yl)benzene-1,3-diamine has a molecular weight of 235.27 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrothiophen-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 22644261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).