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

C12H7ClIN4O3P — CID 144870021

IUPACN-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cc(Cl)c(I)cc2P)ccc2nonc12
InChIInChI=1S/C12H7ClIN4O3P/c13-5-3-9(10(22)4-6(5)14)15-8-2-1-7-11(17-21-16-7)12(8)18(19)20/h1-4,15H,22H2
InChIKeyXHBLFFQUBZQPNV-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.63
Rot. Bonds3

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

N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 144870021) has the molecular formula C12H7ClIN4O3P and a molecular weight of 448.54 g/mol. Its IUPAC name is N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID144870021
Molecular FormulaC12H7ClIN4O3P
Molecular Weight448.54 g/mol
Exact Mass447.90
IUPAC NameN-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cc(Cl)c(I)cc2P)ccc2nonc12
InChIInChI=1S/C12H7ClIN4O3P/c13-5-3-9(10(22)4-6(5)14)15-8-2-1-7-11(17-21-16-7)12(8)18(19)20/h1-4,15H,22H2
InChIKeyXHBLFFQUBZQPNV-UHFFFAOYSA-N
XLogP3.63
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 126478981
N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3280820
methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
CID 2836637
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556
N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
CID 3749056
7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836597
7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3750592
5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole
CID 71575345
5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 4309402
2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3465839
5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 6615217
N-(2,5-dichloropyrimidin-4-yl)-5-nitroquinoxalin-6-amine
CID 168806412

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 144870021) is N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2cc(Cl)c(I)cc2P)ccc2nonc12.
What is the InChIKey of N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is XHBLFFQUBZQPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClIN4O3P/c13-5-3-9(10(22)4-6(5)14)15-8-2-1-7-11(17-21-16-7)12(8)18(19)20/h1-4,15H,22H2.
What are the key properties of N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 448.54 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 144870021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).