2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine

C13H13Cl2N3O2S — CID 10882512

IUPAC2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine
SMILESCC[C@H](Cc1sccc1Cl)Nc1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H13Cl2N3O2S/c1-2-8(7-11-9(14)4-6-21-11)17-10-3-5-16-13(15)12(10)18(19)20/h3-6,8H,2,7H2,1H3,(H,16,17)/t8-/m1/s1
InChIKeyDKVPNDVZOBMCNF-MRVPVSSYSA-N
MW346.24 g/mol
LogP4.79
Rot. Bonds6

About 2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine

2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine (PubChem CID 10882512) has the molecular formula C13H13Cl2N3O2S and a molecular weight of 346.24 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine
PubChem CID10882512
Molecular FormulaC13H13Cl2N3O2S
Molecular Weight346.24 g/mol
Exact Mass345.01
IUPAC Name2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine
SMILESCC[C@H](Cc1sccc1Cl)Nc1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H13Cl2N3O2S/c1-2-8(7-11-9(14)4-6-21-11)17-10-3-5-16-13(15)12(10)18(19)20/h3-6,8H,2,7H2,1H3,(H,16,17)/t8-/m1/s1
InChIKeyDKVPNDVZOBMCNF-MRVPVSSYSA-N
XLogP4.79
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine?
The IUPAC name of 2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine (CID 10882512) is 2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine?
The canonical SMILES for 2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine is CC[C@H](Cc1sccc1Cl)Nc1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine?
The InChIKey is DKVPNDVZOBMCNF-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2S/c1-2-8(7-11-9(14)4-6-21-11)17-10-3-5-16-13(15)12(10)18(19)20/h3-6,8H,2,7H2,1H3,(H,16,17)/t8-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine?
2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine has a molecular weight of 346.24 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]-3-nitropyridin-4-amine is sourced from PubChem (CID 10882512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).