2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid

C10H15N3O5 — CID 108844369

IUPAC2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
SMILESN#C/C(=C/NCC(=O)O)C(=O)N(CCO)CCO
InChIInChI=1S/C10H15N3O5/c11-5-8(6-12-7-9(16)17)10(18)13(1-3-14)2-4-15/h6,12,14-15H,1-4,7H2,(H,16,17)/b8-6-
InChIKeyMMOBRYWUBLPLHQ-VURMDHGXSA-N
MW257.25 g/mol
LogP-2.12
Rot. Bonds8

About 2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid

2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid (PubChem CID 108844369) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
PubChem CID108844369
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
SMILESN#C/C(=C/NCC(=O)O)C(=O)N(CCO)CCO
InChIInChI=1S/C10H15N3O5/c11-5-8(6-12-7-9(16)17)10(18)13(1-3-14)2-4-15/h6,12,14-15H,1-4,7H2,(H,16,17)/b8-6-
InChIKeyMMOBRYWUBLPLHQ-VURMDHGXSA-N
XLogP-2.12
TPSA133.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108844472
(Z)-2-cyano-3-(3-formamidopropylamino)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844518
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide
CID 108844450
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108844651
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844629
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844347
(Z)-2-cyano-3-(2-fluoroanilino)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844443
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844639
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108844509
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108844530
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108844631
2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108837710

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid (CID 108844369) is 2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid is N#C/C(=C/NCC(=O)O)C(=O)N(CCO)CCO.
What is the InChIKey of 2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid?
The InChIKey is MMOBRYWUBLPLHQ-VURMDHGXSA-N. The full InChI is InChI=1S/C10H15N3O5/c11-5-8(6-12-7-9(16)17)10(18)13(1-3-14)2-4-15/h6,12,14-15H,1-4,7H2,(H,16,17)/b8-6-.
What are the key properties of 2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid?
2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid has a molecular weight of 257.25 g/mol, XLogP of -2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid is sourced from PubChem (CID 108844369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).