(E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide

C9H10ClFN4O — CID 143334196

IUPAC(E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide
SMILESNC(=O)/C(N)=C(\N)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C9H10ClFN4O/c10-4-2-6(12)3(1-5(4)11)7(13)8(14)9(15)16/h1-2H,12-14H2,(H2,15,16)/b8-7+
InChIKeyQMIHXYIXSFQYQM-BQYQJAHWSA-N
MW244.66 g/mol
LogP0.13
Rot. Bonds2

About (E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide

(E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide (PubChem CID 143334196) has the molecular formula C9H10ClFN4O and a molecular weight of 244.66 g/mol. Its IUPAC name is (E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide
PubChem CID143334196
Molecular FormulaC9H10ClFN4O
Molecular Weight244.66 g/mol
Exact Mass244.05
IUPAC Name(E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide
SMILESNC(=O)/C(N)=C(\N)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C9H10ClFN4O/c10-4-2-6(12)3(1-5(4)11)7(13)8(14)9(15)16/h1-2H,12-14H2,(H2,15,16)/b8-7+
InChIKeyQMIHXYIXSFQYQM-BQYQJAHWSA-N
XLogP0.13
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.66
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide (CID 143334196) is (E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide is NC(=O)/C(N)=C(\N)c1cc(F)c(Cl)cc1N.
What is the InChIKey of (E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide?
The InChIKey is QMIHXYIXSFQYQM-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H10ClFN4O/c10-4-2-6(12)3(1-5(4)11)7(13)8(14)9(15)16/h1-2H,12-14H2,(H2,15,16)/b8-7+.
What are the key properties of (E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide?
(E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide has a molecular weight of 244.66 g/mol, XLogP of 0.13, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-diamino-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 143334196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).