3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide

C10H10ClN3O — CID 69436446

IUPAC3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide
SMILESNC(N)=NC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN3O/c11-8-4-1-7(2-5-8)3-6-9(15)14-10(12)13/h1-6H,(H4,12,13,14,15)
InChIKeyZJRXLZFDGGZHTC-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.15
Rot. Bonds2

About 3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide

3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide (PubChem CID 69436446) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide
PubChem CID69436446
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide
SMILESNC(N)=NC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN3O/c11-8-4-1-7(2-5-8)3-6-9(15)14-10(12)13/h1-6H,(H4,12,13,14,15)
InChIKeyZJRXLZFDGGZHTC-UHFFFAOYSA-N
XLogP1.15
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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Related Compounds

(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
CID 174544055
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
CID 59090945
CID 59090945
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
CID 19079844
(E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 84549562
(E)-3-(4-chlorophenyl)-N'-hydroxyprop-2-enimidamide;hydrate
CID 173457172
zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one
CID 176797692
N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
CID 69436299
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide (CID 69436446) is 3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide is NC(N)=NC(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide?
The InChIKey is ZJRXLZFDGGZHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c11-8-4-1-7(2-5-8)3-6-9(15)14-10(12)13/h1-6H,(H4,12,13,14,15).
What are the key properties of 3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide?
3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide has a molecular weight of 223.66 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide is sourced from PubChem (CID 69436446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).