2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline

C11H9ClN2O2S — CID 114270058

IUPAC2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cccc(NCc2cccs2)c1Cl
InChIInChI=1S/C11H9ClN2O2S/c12-11-9(4-1-5-10(11)14(15)16)13-7-8-3-2-6-17-8/h1-6,13H,7H2
InChIKeyCYQUFUKZMBSYNO-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.92
Rot. Bonds4

About 2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline

2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline (PubChem CID 114270058) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.72 g/mol. Its IUPAC name is 2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline
PubChem CID114270058
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.72 g/mol
Exact Mass268.01
IUPAC Name2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cccc(NCc2cccs2)c1Cl
InChIInChI=1S/C11H9ClN2O2S/c12-11-9(4-1-5-10(11)14(15)16)13-7-8-3-2-6-17-8/h1-6,13H,7H2
InChIKeyCYQUFUKZMBSYNO-UHFFFAOYSA-N
XLogP3.92
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.92
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

3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 104835702
1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80775963
3-chloro-4-nitro-N-(thiophen-2-ylmethyl)aniline
CID 82864236
7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43449853
2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 121334764
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258713
N-ethyl-4-nitro-3-(thiophen-2-ylmethylamino)benzamide
CID 82989813
N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide
CID 82993126
5-nitro-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 61146262
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
CID 102832918
3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 82846661
2-bromo-N-(2-chloro-3-nitrophenyl)acetamide
CID 130506609

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline (CID 114270058) is 2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline is O=[N+]([O-])c1cccc(NCc2cccs2)c1Cl.
What is the InChIKey of 2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is CYQUFUKZMBSYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-11-9(4-1-5-10(11)14(15)16)13-7-8-3-2-6-17-8/h1-6,13H,7H2.
What are the key properties of 2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline?
2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 268.72 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 114270058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).