methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate

C9H15N3O2 — CID 90984314

IUPACmethyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate
SMILES[H]/N=C(/C=C(C=CCN)C(=O)OC)CN
InChIInChI=1S/C9H15N3O2/c1-14-9(13)7(3-2-4-10)5-8(12)6-11/h2-3,5,12H,4,6,10-11H2,1H3/b3-2?,7-5?,12-8-
InChIKeyMVWNSUKIIBLWGP-DPPMXWFUSA-N
MW197.24 g/mol
LogP-0.42
Rot. Bonds5

About methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate

methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate (PubChem CID 90984314) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate
PubChem CID90984314
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate
SMILES[H]/N=C(/C=C(C=CCN)C(=O)OC)CN
InChIInChI=1S/C9H15N3O2/c1-14-9(13)7(3-2-4-10)5-8(12)6-11/h2-3,5,12H,4,6,10-11H2,1H3/b3-2?,7-5?,12-8-
InChIKeyMVWNSUKIIBLWGP-DPPMXWFUSA-N
XLogP-0.42
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 20375733
Methyl 4-aminocyclohexa-1,5-diene-1-carboxylate
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Methyl 4-amino-3-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylate
CID 88124463
methyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate
CID 88267253
Methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate
CID 89322291
2-Aminoethyl 4-imino-2-methylpent-2-enoate
CID 91159331
methyl 7-methyl-2H-azepine-4-carboxylate
CID 142828308
Methyl 5-(aminomethyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143103800
Methyl 3-(aminomethyl)cyclohepta-1,3,6-triene-1-carboxylate
CID 144138626
methyl (Z)-5-imino-5-methoxy-2-methylidenepent-3-enoate
CID 144606018
Methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate
CID 155698760
methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate
CID 163638628

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate?
The IUPAC name of methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate (CID 90984314) is methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate.
What is the SMILES notation for methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate?
The canonical SMILES for methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate is [H]/N=C(/C=C(C=CCN)C(=O)OC)CN.
What is the InChIKey of methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate?
The InChIKey is MVWNSUKIIBLWGP-DPPMXWFUSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-14-9(13)7(3-2-4-10)5-8(12)6-11/h2-3,5,12H,4,6,10-11H2,1H3/b3-2?,7-5?,12-8-.
What are the key properties of methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate?
methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate has a molecular weight of 197.24 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate is sourced from PubChem (CID 90984314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).