nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid

C7H11NO5 — CID 174681541

IUPACnitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid
SMILESC=CCOCC(=C)C(=O)O.O=NO
InChIInChI=1S/C7H10O3.HNO2/c1-3-4-10-5-6(2)7(8)9;2-1-3/h3H,1-2,4-5H2,(H,8,9);(H,2,3)
InChIKeyLILUKDZSLTUBPT-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.97
Rot. Bonds5

About nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid

nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid (PubChem CID 174681541) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid.

Molecular Properties

Compound Namenitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid
PubChem CID174681541
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Namenitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid
SMILESC=CCOCC(=C)C(=O)O.O=NO
InChIInChI=1S/C7H10O3.HNO2/c1-3-4-10-5-6(2)7(8)9;2-1-3/h3H,1-2,4-5H2,(H,8,9);(H,2,3)
InChIKeyLILUKDZSLTUBPT-UHFFFAOYSA-N
XLogP0.97
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-oxo-2-(prop-2-enoxymethyl)prop-2-enamide
CID 163423904
2-prop-2-enoxyacetate
CID 19028340
carbonic acid;3-(2-prop-2-enoxyethoxy)prop-1-ene
CID 88663194
carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724
2-(prop-2-enoxymethyl)buta-1,3-diene
CID 13347168
ethene;2-methylidenepent-4-enoic acid
CID 174232070
2-chloro-3-prop-2-enoxyprop-1-ene
CID 13215592
4-but-3-enoxy-2-methylidenebutanoic acid
CID 89346702
2-(butoxymethyl)prop-2-enoic acid
CID 23505124
2,3-dihydroxypropyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 155660539
dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 87095136
pentan-2-yl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 134229849

Frequently Asked Questions

What is the IUPAC name of nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid?
The IUPAC name of nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid (CID 174681541) is nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid.
What is the SMILES notation for nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid?
The canonical SMILES for nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid is C=CCOCC(=C)C(=O)O.O=NO.
What is the InChIKey of nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid?
The InChIKey is LILUKDZSLTUBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.HNO2/c1-3-4-10-5-6(2)7(8)9;2-1-3/h3H,1-2,4-5H2,(H,8,9);(H,2,3).
What are the key properties of nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid?
nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid has a molecular weight of 189.17 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid is sourced from PubChem (CID 174681541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).