nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate

C18H25N5O4 — CID 174456242

IUPACnitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate
SMILESCCCCCCCCC(N=C(N)N)(C(=O)ON=O)c1nc2ccccc2o1
InChIInChI=1S/C18H25N5O4/c1-2-3-4-5-6-9-12-18(22-17(19)20,16(24)27-23-25)15-21-13-10-7-8-11-14(13)26-15/h7-8,10-11H,2-6,9,12H2,1H3,(H4,19,20,22)
InChIKeyIWWOCQJJOLXINB-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.27
Rot. Bonds11

About nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate

nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate (PubChem CID 174456242) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate.

Molecular Properties

Compound Namenitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate
PubChem CID174456242
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Namenitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate
SMILESCCCCCCCCC(N=C(N)N)(C(=O)ON=O)c1nc2ccccc2o1
InChIInChI=1S/C18H25N5O4/c1-2-3-4-5-6-9-12-18(22-17(19)20,16(24)27-23-25)15-21-13-10-7-8-11-14(13)26-15/h7-8,10-11H,2-6,9,12H2,1H3,(H4,19,20,22)
InChIKeyIWWOCQJJOLXINB-UHFFFAOYSA-N
XLogP3.27
TPSA146.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole
CID 3709135
2-(2-methylpentan-2-yl)-1,3-benzoxazole
CID 139407128
ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate
CID 54342024
5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine
CID 151061545
2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid
CID 88707070
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate
CID 91179644
(1R)-1-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)butan-1-ol
CID 171485639
2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 70835474
2-pentoxy-1,3-benzoxazole
CID 175319075
3-hexyl-1,4-benzoxazin-2-one
CID 102299494
2-pentyl-1,3-benzoxazole
CID 23425

Frequently Asked Questions

What is the IUPAC name of nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate?
The IUPAC name of nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate (CID 174456242) is nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate.
What is the SMILES notation for nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate?
The canonical SMILES for nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate is CCCCCCCCC(N=C(N)N)(C(=O)ON=O)c1nc2ccccc2o1.
What is the InChIKey of nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate?
The InChIKey is IWWOCQJJOLXINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-2-3-4-5-6-9-12-18(22-17(19)20,16(24)27-23-25)15-21-13-10-7-8-11-14(13)26-15/h7-8,10-11H,2-6,9,12H2,1H3,(H4,19,20,22).
What are the key properties of nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate?
nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate has a molecular weight of 375.43 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate is sourced from PubChem (CID 174456242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).