(3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid

C12H13N3O4 — CID 10038389

IUPAC(3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid
SMILESCN(C(=O)O)C(=O)C(C=O)/C(N)=N/c1ccccc1
InChIInChI=1S/C12H13N3O4/c1-15(12(18)19)11(17)9(7-16)10(13)14-8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,13,14)(H,18,19)
InChIKeyDSEARYKJJMIYRT-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.63
Rot. Bonds4

About (3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid

(3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid (PubChem CID 10038389) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid.

Molecular Properties

Compound Name(3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid
PubChem CID10038389
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid
SMILESCN(C(=O)O)C(=O)C(C=O)/C(N)=N/c1ccccc1
InChIInChI=1S/C12H13N3O4/c1-15(12(18)19)11(17)9(7-16)10(13)14-8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,13,14)(H,18,19)
InChIKeyDSEARYKJJMIYRT-UHFFFAOYSA-N
XLogP0.63
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methanimidoyl-1-N',3-N'-diphenylpropanediimidamide
CID 123822499
3-phenyliminobutan-2-one
CID 12823040
[[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea
CID 154721294
3-[[(2R)-3-amino-2-methyl-3-phenyliminopropyl]diazenyl]-2-methyl-N'-phenylpropanimidamide
CID 159784015
diphenyldiazene;urea
CID 175083568
bis(2-phenylguanidine);dihydrochloride
CID 160984545
methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate
CID 70109240
(2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium
CID 57193931
(Z)-5-methyl-4-phenyliminohex-2-en-2-amine
CID 177051041
(Z)-2-acetyl-3-hydroxy-N'-phenylbut-2-enimidamide
CID 137183212
N,N-dimethyl-2-phenyl-2-phenyliminoacetamide
CID 11736863
CID 13239389
CID 13239389

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid?
The IUPAC name of (3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid (CID 10038389) is (3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid.
What is the SMILES notation for (3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid?
The canonical SMILES for (3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid is CN(C(=O)O)C(=O)C(C=O)/C(N)=N/c1ccccc1.
What is the InChIKey of (3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid?
The InChIKey is DSEARYKJJMIYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-15(12(18)19)11(17)9(7-16)10(13)14-8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,13,14)(H,18,19).
What are the key properties of (3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid?
(3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid has a molecular weight of 263.25 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid is sourced from PubChem (CID 10038389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).