N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine

C12H8ClN3O4 — CID 21329321

IUPACN-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Cl)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H8ClN3O4/c13-11-4-2-8(16(17)18)12(15-11)14-7-1-3-9-10(5-7)20-6-19-9/h1-5H,6H2,(H,14,15)
InChIKeyWDVJLRGHNVGTIF-UHFFFAOYSA-N
MW293.67 g/mol
LogP3.12
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine

N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine (PubChem CID 21329321) has the molecular formula C12H8ClN3O4 and a molecular weight of 293.67 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine
PubChem CID21329321
Molecular FormulaC12H8ClN3O4
Molecular Weight293.67 g/mol
Exact Mass293.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Cl)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H8ClN3O4/c13-11-4-2-8(16(17)18)12(15-11)14-7-1-3-9-10(5-7)20-6-19-9/h1-5H,6H2,(H,14,15)
InChIKeyWDVJLRGHNVGTIF-UHFFFAOYSA-N
XLogP3.12
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.12
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

N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine
CID 21329304
1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617217
N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine
CID 146338657
6-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 43330264
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366553
6-chloro-N-(3-fluoro-4-piperidin-1-ylphenyl)-3-nitropyridin-2-amine
CID 88545924
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629
2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 159449059
6-chloro-N-[4-(difluoromethoxy)phenyl]-3-nitropyridin-2-amine
CID 43330240
6-chloro-N-(2,5-difluorophenyl)-3-nitropyridin-2-amine
CID 43330260

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine (CID 21329321) is N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine is O=[N+]([O-])c1ccc(Cl)nc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine?
The InChIKey is WDVJLRGHNVGTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O4/c13-11-4-2-8(16(17)18)12(15-11)14-7-1-3-9-10(5-7)20-6-19-9/h1-5H,6H2,(H,14,15).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine?
N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine has a molecular weight of 293.67 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine is sourced from PubChem (CID 21329321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).