1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid

C13H15N5O4 — CID 155269480

IUPAC1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid
SMILESCCC(N=C(N)N)N(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H15N5O4/c1-2-9(16-12(14)15)17(13(21)22)18-10(19)7-5-3-4-6-8(7)11(18)20/h3-6,9H,2H2,1H3,(H,21,22)(H4,14,15,16)
InChIKeyBJJJLTQAYGJDNG-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.19
Rot. Bonds4

About 1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid

1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid (PubChem CID 155269480) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is 1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid.

Molecular Properties

Compound Name1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid
PubChem CID155269480
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid
SMILESCCC(N=C(N)N)N(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H15N5O4/c1-2-9(16-12(14)15)17(13(21)22)18-10(19)7-5-3-4-6-8(7)11(18)20/h3-6,9H,2H2,1H3,(H,21,22)(H4,14,15,16)
InChIKeyBJJJLTQAYGJDNG-UHFFFAOYSA-N
XLogP0.19
TPSA142.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid?
The IUPAC name of 1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid (CID 155269480) is 1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid.
What is the SMILES notation for 1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid?
The canonical SMILES for 1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid is CCC(N=C(N)N)N(C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid?
The InChIKey is BJJJLTQAYGJDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-2-9(16-12(14)15)17(13(21)22)18-10(19)7-5-3-4-6-8(7)11(18)20/h3-6,9H,2H2,1H3,(H,21,22)(H4,14,15,16).
What are the key properties of 1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid?
1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid has a molecular weight of 305.29 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid is sourced from PubChem (CID 155269480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).