N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine

C7H7ClN2O2S — CID 131153588

IUPACN-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine
SMILESC=C(Cl)CNc1ccsc1[N+](=O)[O-]
InChIInChI=1S/C7H7ClN2O2S/c1-5(8)4-9-6-2-3-13-7(6)10(11)12/h2-3,9H,1,4H2
InChIKeyCOINHLFUNYOSTB-UHFFFAOYSA-N
MW218.66 g/mol
LogP2.82
Rot. Bonds4

About N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine

N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine (PubChem CID 131153588) has the molecular formula C7H7ClN2O2S and a molecular weight of 218.66 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine
PubChem CID131153588
Molecular FormulaC7H7ClN2O2S
Molecular Weight218.66 g/mol
Exact Mass217.99
IUPAC NameN-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine
SMILESC=C(Cl)CNc1ccsc1[N+](=O)[O-]
InChIInChI=1S/C7H7ClN2O2S/c1-5(8)4-9-6-2-3-13-7(6)10(11)12/h2-3,9H,1,4H2
InChIKeyCOINHLFUNYOSTB-UHFFFAOYSA-N
XLogP2.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine (CID 131153588) is N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine is C=C(Cl)CNc1ccsc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine?
The InChIKey is COINHLFUNYOSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2S/c1-5(8)4-9-6-2-3-13-7(6)10(11)12/h2-3,9H,1,4H2.
What are the key properties of N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine?
N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine has a molecular weight of 218.66 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-2-nitrothiophen-3-amine is sourced from PubChem (CID 131153588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).