(Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid

C5H7NO4 — CID 138627274

IUPAC(Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid
SMILESC/C(C(=O)O)=C(/O)CN=O
InChIInChI=1S/C5H7NO4/c1-3(5(8)9)4(7)2-6-10/h7H,2H2,1H3,(H,8,9)/b4-3-
InChIKeyRSGIORJUIVNYAM-ARJAWSKDSA-N
MW145.11 g/mol
LogP0.67
Rot. Bonds3

About (Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid

(Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid (PubChem CID 138627274) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid
PubChem CID138627274
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Name(Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid
SMILESC/C(C(=O)O)=C(/O)CN=O
InChIInChI=1S/C5H7NO4/c1-3(5(8)9)4(7)2-6-10/h7H,2H2,1H3,(H,8,9)/b4-3-
InChIKeyRSGIORJUIVNYAM-ARJAWSKDSA-N
XLogP0.67
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-2-methylpent-2-enoic acid
CID 54723560
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
1-nitrosobutane-2,3-dione
CID 22138933
(Z)-3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 87139174
3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 140576273
6-chloro-3-hydroxy-2-methylhex-2-enoic acid
CID 154493501
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
carbonic acid;2,3-dimethylbut-2-enoic acid
CID 175072330
3-(dimethylamino)-2-methylpent-2-enoic acid
CID 57208112
5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid
CID 19697270
3-amino-2-methylbut-2-enoic acid
CID 6713463
(Z)-3-hydroxy-2-methyl-4-oxopent-2-enoic acid
CID 54708928

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid?
The IUPAC name of (Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid (CID 138627274) is (Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid.
What is the SMILES notation for (Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid?
The canonical SMILES for (Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid is C/C(C(=O)O)=C(/O)CN=O.
What is the InChIKey of (Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid?
The InChIKey is RSGIORJUIVNYAM-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H7NO4/c1-3(5(8)9)4(7)2-6-10/h7H,2H2,1H3,(H,8,9)/b4-3-.
What are the key properties of (Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid?
(Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid has a molecular weight of 145.11 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-methyl-4-nitrosobut-2-enoic acid is sourced from PubChem (CID 138627274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).