2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline

C13H13ClN2O2S — CID 63540556

IUPAC2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
SMILESCC(Cc1ccsc1)Nc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O2S/c1-9(7-10-5-6-19-8-10)15-13-11(14)3-2-4-12(13)16(17)18/h2-6,8-9,15H,7H2,1H3
InChIKeyJPJKSZZFAUKAQR-UHFFFAOYSA-N
MW296.78 g/mol
LogP4.35
Rot. Bonds5

About 2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline

2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline (PubChem CID 63540556) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
PubChem CID63540556
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
SMILESCC(Cc1ccsc1)Nc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O2S/c1-9(7-10-5-6-19-8-10)15-13-11(14)3-2-4-12(13)16(17)18/h2-6,8-9,15H,7H2,1H3
InChIKeyJPJKSZZFAUKAQR-UHFFFAOYSA-N
XLogP4.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.35
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

2-chloro-6-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 62085677
2-amino-3-nitro-N-(1-thiophen-3-ylpropan-2-yl)benzamide
CID 115677734
2-chloro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62711700
2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 115500233
3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide
CID 61221657
2-chloro-6-nitro-N-pent-1-yn-3-ylaniline
CID 106231232
2-fluoro-5-methoxy-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 103883288
2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63736320
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
6-chloro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 63588798
3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 61474560
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
The IUPAC name of 2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline (CID 63540556) is 2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline.
What is the SMILES notation for 2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
The canonical SMILES for 2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline is CC(Cc1ccsc1)Nc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
The InChIKey is JPJKSZZFAUKAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-9(7-10-5-6-19-8-10)15-13-11(14)3-2-4-12(13)16(17)18/h2-6,8-9,15H,7H2,1H3.
What are the key properties of 2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline has a molecular weight of 296.78 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline is sourced from PubChem (CID 63540556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).