3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid

C10H12ClN3O5S — CID 174295631

IUPAC3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid
SMILESCN(CC(=C[N+](=O)[O-])S(=O)(=O)O)Cc1ccc(Cl)nc1
InChIInChI=1S/C10H12ClN3O5S/c1-13(5-8-2-3-10(11)12-4-8)6-9(7-14(15)16)20(17,18)19/h2-4,7H,5-6H2,1H3,(H,17,18,19)
InChIKeyQHNCGXSWQWJRTF-UHFFFAOYSA-N
MW321.74 g/mol
LogP1.17
Rot. Bonds6

About 3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid

3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid (PubChem CID 174295631) has the molecular formula C10H12ClN3O5S and a molecular weight of 321.74 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid
PubChem CID174295631
Molecular FormulaC10H12ClN3O5S
Molecular Weight321.74 g/mol
Exact Mass321.02
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid
SMILESCN(CC(=C[N+](=O)[O-])S(=O)(=O)O)Cc1ccc(Cl)nc1
InChIInChI=1S/C10H12ClN3O5S/c1-13(5-8-2-3-10(11)12-4-8)6-9(7-14(15)16)20(17,18)19/h2-4,7H,5-6H2,1H3,(H,17,18,19)
InChIKeyQHNCGXSWQWJRTF-UHFFFAOYSA-N
XLogP1.17
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 51.17
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
N'-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-1-ethylsulfanyl-2-nitroethenyl]-N'-methylethane-1,2-diamine
CID 21274568
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
N'-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-nitroethenyl]-N,N-dimethylmethanimidamide
CID 54359798
N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide
CID 157130346
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 60719313
3-[(6-chloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 111543545
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
CID 87286551

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid (CID 174295631) is 3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid is CN(CC(=C[N+](=O)[O-])S(=O)(=O)O)Cc1ccc(Cl)nc1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid?
The InChIKey is QHNCGXSWQWJRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O5S/c1-13(5-8-2-3-10(11)12-4-8)6-9(7-14(15)16)20(17,18)19/h2-4,7H,5-6H2,1H3,(H,17,18,19).
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid?
3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid has a molecular weight of 321.74 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid is sourced from PubChem (CID 174295631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).