bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid

C10H16N4O4 — CID 5462634

IUPACbis(3-aminopropanenitrile);(Z)-but-2-enedioic acid
SMILESN#CCCN.N#CCCN.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2/b2-1-;;
InChIKeyNYMXYZMHOZAPHQ-UAIGNFCESA-N
MW256.26 g/mol
LogP-0.57
Rot. Bonds4

About bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid

bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid (PubChem CID 5462634) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid.

Molecular Properties

Compound Namebis(3-aminopropanenitrile);(Z)-but-2-enedioic acid
PubChem CID5462634
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Namebis(3-aminopropanenitrile);(Z)-but-2-enedioic acid
SMILESN#CCCN.N#CCCN.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2/b2-1-;;
InChIKeyNYMXYZMHOZAPHQ-UAIGNFCESA-N
XLogP-0.57
TPSA174.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;cyanamide
CID 87555130
3-aminopropanenitrile;(2S)-2-aminopropanoic acid
CID 175327716
4-(2-cyanoethylamino)-4-oxobut-2-enoic acid
CID 57301096
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
but-2-enedioic acid;dihydrate
CID 76541248
(E)-but-2-enedioic acid;ethanamine
CID 173189224
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
(Z)-4-amino-4-oxobut-2-enoic acid;hydrate
CID 88673032
(E)-5-amino-4-oxopent-2-enoic acid
CID 23437125
butan-1-amine;(Z)-but-2-enedioic acid
CID 173351096
bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873

Frequently Asked Questions

What is the IUPAC name of bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid?
The IUPAC name of bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid (CID 5462634) is bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid.
What is the SMILES notation for bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid?
The canonical SMILES for bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid is N#CCCN.N#CCCN.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid?
The InChIKey is NYMXYZMHOZAPHQ-UAIGNFCESA-N. The full InChI is InChI=1S/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2/b2-1-;;.
What are the key properties of bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid?
bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid has a molecular weight of 256.26 g/mol, XLogP of -0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid is sourced from PubChem (CID 5462634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).