(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid

C12H15ClN4O2 — CID 145126282

IUPAC(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid
SMILESC/C(N)=N/N(N)Cc1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H15ClN4O2/c1-8(14)16-17(15)7-10-6-11(13)4-2-9(10)3-5-12(18)19/h2-6H,7,15H2,1H3,(H2,14,16)(H,18,19)/b5-3+
InChIKeyLCXILTHTUWJNFF-HWKANZROSA-N
MW282.73 g/mol
LogP1.41
Rot. Bonds5

About (E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid

(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid (PubChem CID 145126282) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is (E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid
PubChem CID145126282
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid
SMILESC/C(N)=N/N(N)Cc1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H15ClN4O2/c1-8(14)16-17(15)7-10-6-11(13)4-2-9(10)3-5-12(18)19/h2-6H,7,15H2,1H3,(H2,14,16)(H,18,19)/b5-3+
InChIKeyLCXILTHTUWJNFF-HWKANZROSA-N
XLogP1.41
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid (CID 145126282) is (E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid is C/C(N)=N/N(N)Cc1cc(Cl)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid?
The InChIKey is LCXILTHTUWJNFF-HWKANZROSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-8(14)16-17(15)7-10-6-11(13)4-2-9(10)3-5-12(18)19/h2-6H,7,15H2,1H3,(H2,14,16)(H,18,19)/b5-3+.
What are the key properties of (E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid?
(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid has a molecular weight of 282.73 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 145126282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).