benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine

C25H23ClN10O7 — CID 159912004

IUPACbenzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine
SMILESCO.Nc1ccccc1N.Nc1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12.O=[N+]([O-])c1ccc(Cl)c2nonc12
InChIInChI=1S/C12H9N5O3.C6H2ClN3O3.C6H8N2.CH4O/c13-7-3-1-2-4-8(7)14-9-5-6-10(17(18)19)12-11(9)15-20-16-12;7-3-1-2-4(10(11)12)6-5(3)8-13-9-6;7-5-3-1-2-4-6(5)8;1-2/h1-6,14H,13H2;1-2H;1-4H,7-8H2;2H,1H3
InChIKeyNXHFXLUOWCVRMO-UHFFFAOYSA-N
MW610.98 g/mol
LogP4.70
Rot. Bonds4

About benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine

benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine (PubChem CID 159912004) has the molecular formula C25H23ClN10O7 and a molecular weight of 610.98 g/mol. Its IUPAC name is benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine.

Molecular Properties

Compound Namebenzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine
PubChem CID159912004
Molecular FormulaC25H23ClN10O7
Molecular Weight610.98 g/mol
Exact Mass610.14
IUPAC Namebenzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine
SMILESCO.Nc1ccccc1N.Nc1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12.O=[N+]([O-])c1ccc(Cl)c2nonc12
InChIInChI=1S/C12H9N5O3.C6H2ClN3O3.C6H8N2.CH4O/c13-7-3-1-2-4-8(7)14-9-5-6-10(17(18)19)12-11(9)15-20-16-12;7-3-1-2-4(10(11)12)6-5(3)8-13-9-6;7-5-3-1-2-4-6(5)8;1-2/h1-6,14H,13H2;1-2H;1-4H,7-8H2;2H,1H3
InChIKeyNXHFXLUOWCVRMO-UHFFFAOYSA-N
XLogP4.70
TPSA274.44 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.98
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine?
The IUPAC name of benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine (CID 159912004) is benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine.
What is the SMILES notation for benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine?
The canonical SMILES for benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine is CO.Nc1ccccc1N.Nc1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12.O=[N+]([O-])c1ccc(Cl)c2nonc12.
What is the InChIKey of benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine?
The InChIKey is NXHFXLUOWCVRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3.C6H2ClN3O3.C6H8N2.CH4O/c13-7-3-1-2-4-8(7)14-9-5-6-10(17(18)19)12-11(9)15-20-16-12;7-3-1-2-4(10(11)12)6-5(3)8-13-9-6;7-5-3-1-2-4-6(5)8;1-2/h1-6,14H,13H2;1-2H;1-4H,7-8H2;2H,1H3.
What are the key properties of benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine?
benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine has a molecular weight of 610.98 g/mol, XLogP of 4.70, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine is sourced from PubChem (CID 159912004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).