CID 59090937

C8H13NO3 — CID 59090937

IUPAC—
SMILES[CH]C(=O)/C=C/N(CCO)CCO
InChIInChI=1S/C8H13NO3/c1-8(12)2-3-9(4-6-10)5-7-11/h1-3,10-11H,4-7H2/b3-2+
InChIKeyZBVBBKJZBTZYQP-NSCUHMNNSA-N
MW171.20 g/mol
LogP-0.93
Rot. Bonds6

About CID 59090937

CID 59090937 (PubChem CID 59090937) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol.

Molecular Properties

Compound NameCID 59090937
PubChem CID59090937
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name—
SMILES[CH]C(=O)/C=C/N(CCO)CCO
InChIInChI=1S/C8H13NO3/c1-8(12)2-3-9(4-6-10)5-7-11/h1-3,10-11H,4-7H2/b3-2+
InChIKeyZBVBBKJZBTZYQP-NSCUHMNNSA-N
XLogP-0.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-(dipropylamino)prop-2-enoic acid
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CID 6440053
3-[2-hydroxyethyl(methyl)amino]prop-2-enoic acid
CID 79896673
2-[formyl(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-N-(2-oxoethyl)acetamide
CID 142456631
CID 87469111
CID 87469111
ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
CID 5357629
(3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione
CID 18730776
2-[bis(2-hydroxyethyl)amino]acetamide;dihydrochloride
CID 18671967
potassium 2-[bis(2-hydroxyethyl)amino]acetate
CID 156705178
1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea
CID 175507272
2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
CID 2389939

Frequently Asked Questions

What is the IUPAC name of CID 59090937?
The IUPAC name of CID 59090937 (CID 59090937) is not available.
What is the SMILES notation for CID 59090937?
The canonical SMILES for CID 59090937 is [CH]C(=O)/C=C/N(CCO)CCO.
What is the InChIKey of CID 59090937?
The InChIKey is ZBVBBKJZBTZYQP-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(12)2-3-9(4-6-10)5-7-11/h1-3,10-11H,4-7H2/b3-2+.
What are the key properties of CID 59090937?
CID 59090937 has a molecular weight of 171.20 g/mol, XLogP of -0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59090937 is sourced from PubChem (CID 59090937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).