3-(dimethylamino)-2-nitropent-2-enoic acid

C7H12N2O4 — CID 173000074

IUPAC3-(dimethylamino)-2-nitropent-2-enoic acid
SMILESCCC(=C(C(=O)O)[N+](=O)[O-])N(C)C
InChIInChI=1S/C7H12N2O4/c1-4-5(8(2)3)6(7(10)11)9(12)13/h4H2,1-3H3,(H,10,11)
InChIKeyQXCIWEFMUNZETJ-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.53
Rot. Bonds4

About 3-(dimethylamino)-2-nitropent-2-enoic acid

3-(dimethylamino)-2-nitropent-2-enoic acid (PubChem CID 173000074) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-(dimethylamino)-2-nitropent-2-enoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-2-nitropent-2-enoic acid
PubChem CID173000074
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name3-(dimethylamino)-2-nitropent-2-enoic acid
SMILESCCC(=C(C(=O)O)[N+](=O)[O-])N(C)C
InChIInChI=1S/C7H12N2O4/c1-4-5(8(2)3)6(7(10)11)9(12)13/h4H2,1-3H3,(H,10,11)
InChIKeyQXCIWEFMUNZETJ-UHFFFAOYSA-N
XLogP0.53
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-2-methylpent-2-enoic acid
CID 57208112
1-nitropropan-1-one
CID 57456300
zinc;bis(N-methylpropanamide);dinitrate
CID 56843871
(Z)-N,N-dimethyl-2-nitrobut-1-en-1-amine
CID 118006038
1-(dimethylamino)-1-nitrobutan-2-one
CID 88815160
2-nitropent-2-enoic acid
CID 150880149
(E)-N,N,4-trimethylhex-3-en-3-amine
CID 163931097
europium(2+);propanoate
CID 88778777
N-(2-hydroxyethyl)-N-methylnitramide;nitric acid
CID 23619411
2-oxobutanoic acid;hydrate
CID 87187128
(Z)-4-nitrohex-3-enoic acid
CID 123431582
magnesium;zinc;propanoate
CID 22462046

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-nitropent-2-enoic acid?
The IUPAC name of 3-(dimethylamino)-2-nitropent-2-enoic acid (CID 173000074) is 3-(dimethylamino)-2-nitropent-2-enoic acid.
What is the SMILES notation for 3-(dimethylamino)-2-nitropent-2-enoic acid?
The canonical SMILES for 3-(dimethylamino)-2-nitropent-2-enoic acid is CCC(=C(C(=O)O)[N+](=O)[O-])N(C)C.
What is the InChIKey of 3-(dimethylamino)-2-nitropent-2-enoic acid?
The InChIKey is QXCIWEFMUNZETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-4-5(8(2)3)6(7(10)11)9(12)13/h4H2,1-3H3,(H,10,11).
What are the key properties of 3-(dimethylamino)-2-nitropent-2-enoic acid?
3-(dimethylamino)-2-nitropent-2-enoic acid has a molecular weight of 188.18 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-nitropent-2-enoic acid is sourced from PubChem (CID 173000074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).