(E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide

C11H12ClN5O — CID 142932815

IUPAC(E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide
SMILES[H]/N=C(N)/C(=N\[H])C(/N)=C\C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H12ClN5O/c12-6-2-1-3-7(4-6)17-9(18)5-8(13)10(14)11(15)16/h1-5,14H,13H2,(H3,15,16)(H,17,18)/b8-5+,14-10-
InChIKeyGHCOUCRNECUBIR-OMPPTPSCSA-N
MW265.70 g/mol
LogP1.08
Rot. Bonds4

About (E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide

(E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide (PubChem CID 142932815) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is (E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide.

Molecular Properties

Compound Name(E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide
PubChem CID142932815
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name(E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide
SMILES[H]/N=C(N)/C(=N\[H])C(/N)=C\C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H12ClN5O/c12-6-2-1-3-7(4-6)17-9(18)5-8(13)10(14)11(15)16/h1-5,14H,13H2,(H3,15,16)(H,17,18)/b8-5+,14-10-
InChIKeyGHCOUCRNECUBIR-OMPPTPSCSA-N
XLogP1.08
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

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(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide
CID 110272456
(3-chlorophenyl)thiourea
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2,2-dichloroethenyl N-(3-chlorophenyl)carbamate
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[2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride
CID 30597
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
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CID 692536

Frequently Asked Questions

What is the IUPAC name of (E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide?
The IUPAC name of (E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide (CID 142932815) is (E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide.
What is the SMILES notation for (E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide?
The canonical SMILES for (E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide is [H]/N=C(N)/C(=N\[H])C(/N)=C\C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide?
The InChIKey is GHCOUCRNECUBIR-OMPPTPSCSA-N. The full InChI is InChI=1S/C11H12ClN5O/c12-6-2-1-3-7(4-6)17-9(18)5-8(13)10(14)11(15)16/h1-5,14H,13H2,(H3,15,16)(H,17,18)/b8-5+,14-10-.
What are the key properties of (E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide?
(E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide has a molecular weight of 265.70 g/mol, XLogP of 1.08, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide is sourced from PubChem (CID 142932815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).