6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine

C10H12ClN3O4S — CID 114070830

IUPAC6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine
SMILESCC1(Nc2cc([N+](=O)[O-])cc(Cl)n2)CCS(=O)(=O)C1
InChIInChI=1S/C10H12ClN3O4S/c1-10(2-3-19(17,18)6-10)13-9-5-7(14(15)16)4-8(11)12-9/h4-5H,2-3,6H2,1H3,(H,12,13)
InChIKeyKLFUJJAFHAQPJT-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.63
Rot. Bonds3

About 6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine

6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine (PubChem CID 114070830) has the molecular formula C10H12ClN3O4S and a molecular weight of 305.74 g/mol. Its IUPAC name is 6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine
PubChem CID114070830
Molecular FormulaC10H12ClN3O4S
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC Name6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine
SMILESCC1(Nc2cc([N+](=O)[O-])cc(Cl)n2)CCS(=O)(=O)C1
InChIInChI=1S/C10H12ClN3O4S/c1-10(2-3-19(17,18)6-10)13-9-5-7(14(15)16)4-8(11)12-9/h4-5H,2-3,6H2,1H3,(H,12,13)
InChIKeyKLFUJJAFHAQPJT-UHFFFAOYSA-N
XLogP1.63
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

6-chloro-N-(2,2-dimethylcyclohexyl)-4-nitropyridin-2-amine
CID 114070861
2-ethyl-6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 80934599
2-cyclopropyl-6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 80957351
1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 113350219
6-N,2-diethyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 80934530
2-N-ethyl-6-N-(1-methylcyclopropyl)-4-nitropyridine-2,6-diamine
CID 114071266
1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7945369
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 8571499
6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine
CID 103989755
6-hydrazinyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
CID 80902625
6-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-4-nitropyridin-2-amine
CID 103889009
2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 106890235

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine?
The IUPAC name of 6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine (CID 114070830) is 6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine.
What is the SMILES notation for 6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine?
The canonical SMILES for 6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine is CC1(Nc2cc([N+](=O)[O-])cc(Cl)n2)CCS(=O)(=O)C1.
What is the InChIKey of 6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine?
The InChIKey is KLFUJJAFHAQPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4S/c1-10(2-3-19(17,18)6-10)13-9-5-7(14(15)16)4-8(11)12-9/h4-5H,2-3,6H2,1H3,(H,12,13).
What are the key properties of 6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine?
6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine has a molecular weight of 305.74 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine is sourced from PubChem (CID 114070830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).