N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

C11H6ClN5O3 — CID 126478981

IUPACN-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccnc2Cl)ccc2nonc12
InChIInChI=1S/C11H6ClN5O3/c12-11-8(2-1-5-13-11)14-7-4-3-6-9(16-20-15-6)10(7)17(18)19/h1-5,14H
InChIKeyGMQQHCRHILGFTI-UHFFFAOYSA-N
MW291.65 g/mol
LogP2.92
Rot. Bonds3

About N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 126478981) has the molecular formula C11H6ClN5O3 and a molecular weight of 291.65 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID126478981
Molecular FormulaC11H6ClN5O3
Molecular Weight291.65 g/mol
Exact Mass291.02
IUPAC NameN-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccnc2Cl)ccc2nonc12
InChIInChI=1S/C11H6ClN5O3/c12-11-8(2-1-5-13-11)14-7-4-3-6-9(16-20-15-6)10(7)17(18)19/h1-5,14H
InChIKeyGMQQHCRHILGFTI-UHFFFAOYSA-N
XLogP2.92
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 144870021
methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
CID 2836637
N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3280820
4-N-(2-chloro-3-pyridinyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487047
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556
N-(2-chloro-3-pyridinyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537398
N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
CID 3749056
4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22539023
4-[[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539093
6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23488638
4-N-(2-chloro-3-pyridinyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483005
2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3465839

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 126478981) is N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2cccnc2Cl)ccc2nonc12.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is GMQQHCRHILGFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN5O3/c12-11-8(2-1-5-13-11)14-7-4-3-6-9(16-20-15-6)10(7)17(18)19/h1-5,14H.
What are the key properties of N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 291.65 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 126478981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).