(E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid

C10H11N3O2 — CID 22098976

IUPAC(E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid
SMILESNC(N)=Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C10H11N3O2/c11-10(12)13-8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)(H4,11,12,13)/b6-3+
InChIKeyUSAVJNGNUYZICW-ZZXKWVIFSA-N
MW205.22 g/mol
LogP0.69
Rot. Bonds3

About (E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid

(E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid (PubChem CID 22098976) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is (E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid
PubChem CID22098976
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name(E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid
SMILESNC(N)=Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C10H11N3O2/c11-10(12)13-8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)(H4,11,12,13)/b6-3+
InChIKeyUSAVJNGNUYZICW-ZZXKWVIFSA-N
XLogP0.69
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid (CID 22098976) is (E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid is NC(N)=Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid?
The InChIKey is USAVJNGNUYZICW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H11N3O2/c11-10(12)13-8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)(H4,11,12,13)/b6-3+.
What are the key properties of (E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid has a molecular weight of 205.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22098976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).