(1,3-diamino-3-oxopropylidene)azanium chloride

C3H8ClN3O — CID 11423629

IUPAC(1,3-diamino-3-oxopropylidene)azanium chloride
SMILESNC(=[NH2+])CC(N)=O.[Cl-]
InChIInChI=1S/C3H7N3O.ClH/c4-2(5)1-3(6)7;/h1H2,(H3,4,5)(H2,6,7);1H
InChIKeyMPRLIYNSZYJODI-UHFFFAOYSA-N
MW137.57 g/mol
LogP-6.02
Rot. Bonds2

About (1,3-diamino-3-oxopropylidene)azanium chloride

(1,3-diamino-3-oxopropylidene)azanium chloride (PubChem CID 11423629) has the molecular formula C3H8ClN3O and a molecular weight of 137.57 g/mol. Its IUPAC name is (1,3-diamino-3-oxopropylidene)azanium chloride.

Molecular Properties

Compound Name(1,3-diamino-3-oxopropylidene)azanium chloride
PubChem CID11423629
Molecular FormulaC3H8ClN3O
Molecular Weight137.57 g/mol
Exact Mass137.04
IUPAC Name(1,3-diamino-3-oxopropylidene)azanium chloride
SMILESNC(=[NH2+])CC(N)=O.[Cl-]
InChIInChI=1S/C3H7N3O.ClH/c4-2(5)1-3(6)7;/h1H2,(H3,4,5)(H2,6,7);1H
InChIKeyMPRLIYNSZYJODI-UHFFFAOYSA-N
XLogP-6.02
TPSA94.70 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 5-6.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

propanediamide
CID 7911
3-amino-3-oxopropanoic acid;sulfane
CID 175305648
formaldehyde;propanediamide
CID 161283557
azane;3-oxobutanamide
CID 172802770
(2-amino-2-oxoethyl)azanium chloride
CID 10920470
(Z)-3-acetylpent-3-enamide
CID 154977238
5-methyl-3-oxohexanamide
CID 140847068
CID 87675783
CID 87675783
4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide
CID 154143629
[(Z)-1,5-diamino-4-(methylcarbamoyl)-1-oxohex-4-en-3-ylidene]azanium
CID 144517078
3-amino-3-oxopropanoic acid;sulfuric acid
CID 71430427
bis(3-amino-3-oxopropanoyl) oxalate
CID 174616357

Frequently Asked Questions

What is the IUPAC name of (1,3-diamino-3-oxopropylidene)azanium chloride?
The IUPAC name of (1,3-diamino-3-oxopropylidene)azanium chloride (CID 11423629) is (1,3-diamino-3-oxopropylidene)azanium chloride.
What is the SMILES notation for (1,3-diamino-3-oxopropylidene)azanium chloride?
The canonical SMILES for (1,3-diamino-3-oxopropylidene)azanium chloride is NC(=[NH2+])CC(N)=O.[Cl-].
What is the InChIKey of (1,3-diamino-3-oxopropylidene)azanium chloride?
The InChIKey is MPRLIYNSZYJODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O.ClH/c4-2(5)1-3(6)7;/h1H2,(H3,4,5)(H2,6,7);1H.
What are the key properties of (1,3-diamino-3-oxopropylidene)azanium chloride?
(1,3-diamino-3-oxopropylidene)azanium chloride has a molecular weight of 137.57 g/mol, XLogP of -6.02, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diamino-3-oxopropylidene)azanium chloride is sourced from PubChem (CID 11423629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).