(E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid

C10H15N3O3 — CID 138570744

IUPAC(E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid
SMILESC=C(N)NNC(=O)C(=C/C)/C(=C\C)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-4-7(8(5-2)10(15)16)9(14)13-12-6(3)11/h4-5,12H,3,11H2,1-2H3,(H,13,14)(H,15,16)/b7-4+,8-5+
InChIKeySBPVCIMTTYXDKZ-NSLJXJERSA-N
MW225.25 g/mol
LogP0.01
Rot. Bonds5

About (E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid

(E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid (PubChem CID 138570744) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is (E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid.

Molecular Properties

Compound Name(E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid
PubChem CID138570744
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name(E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid
SMILESC=C(N)NNC(=O)C(=C/C)/C(=C\C)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-4-7(8(5-2)10(15)16)9(14)13-12-6(3)11/h4-5,12H,3,11H2,1-2H3,(H,13,14)(H,15,16)/b7-4+,8-5+
InChIKeySBPVCIMTTYXDKZ-NSLJXJERSA-N
XLogP0.01
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylidenepropanedioic acid
CID 15930801
(E)-2-prop-1-en-2-ylbut-2-enoic acid
CID 89227365
(2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid
CID 88853628
methyl carbamate;2-methylprop-2-enoic acid
CID 118388900
(Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid
CID 22748582
2-(2-methylprop-2-enylidene)propanedioic acid
CID 87996037
(2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid
CID 154666909
N-(1-aminoethenylamino)formamide
CID 45371728
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
1-aminoethenylcarbamic acid
CID 87700799
(2Z,3E)-2-ethylidene-3-fluorohexa-3,5-dienoic acid
CID 143656480
ethane;(2E)-2-[(E)-1-hydrazinylprop-1-enyl]penta-2,4-dienoic acid
CID 143594011

Frequently Asked Questions

What is the IUPAC name of (E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid?
The IUPAC name of (E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid (CID 138570744) is (E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid.
What is the SMILES notation for (E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid?
The canonical SMILES for (E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid is C=C(N)NNC(=O)C(=C/C)/C(=C\C)C(=O)O.
What is the InChIKey of (E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid?
The InChIKey is SBPVCIMTTYXDKZ-NSLJXJERSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-4-7(8(5-2)10(15)16)9(14)13-12-6(3)11/h4-5,12H,3,11H2,1-2H3,(H,13,14)(H,15,16)/b7-4+,8-5+.
What are the key properties of (E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid?
(E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid is sourced from PubChem (CID 138570744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).