(1-carboxy-1-iminopropan-2-ylidene)azanium

C4H7N2O2+ — CID 170598716

IUPAC(1-carboxy-1-iminopropan-2-ylidene)azanium
SMILES[H]/N=C(\C(C)=[NH2+])C(=O)O
InChIInChI=1S/C4H6N2O2/c1-2(5)3(6)4(7)8/h5-6H,1H3,(H,7,8)/p+1/b5-2?,6-3+
InChIKeyJVUGZKFGHFWCDG-WUJPMFQDSA-O
MW115.11 g/mol
LogP-1.69
Rot. Bonds2

About (1-carboxy-1-iminopropan-2-ylidene)azanium

(1-carboxy-1-iminopropan-2-ylidene)azanium (PubChem CID 170598716) has the molecular formula C4H7N2O2+ and a molecular weight of 115.11 g/mol. Its IUPAC name is (1-carboxy-1-iminopropan-2-ylidene)azanium.

Molecular Properties

Compound Name(1-carboxy-1-iminopropan-2-ylidene)azanium
PubChem CID170598716
Molecular FormulaC4H7N2O2+
Molecular Weight115.11 g/mol
Exact Mass115.05
IUPAC Name(1-carboxy-1-iminopropan-2-ylidene)azanium
SMILES[H]/N=C(\C(C)=[NH2+])C(=O)O
InChIInChI=1S/C4H6N2O2/c1-2(5)3(6)4(7)8/h5-6H,1H3,(H,7,8)/p+1/b5-2?,6-3+
InChIKeyJVUGZKFGHFWCDG-WUJPMFQDSA-O
XLogP-1.69
TPSA86.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.11
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-carboxy-1-iminopropan-2-ylidene)azanium?
The IUPAC name of (1-carboxy-1-iminopropan-2-ylidene)azanium (CID 170598716) is (1-carboxy-1-iminopropan-2-ylidene)azanium.
What is the SMILES notation for (1-carboxy-1-iminopropan-2-ylidene)azanium?
The canonical SMILES for (1-carboxy-1-iminopropan-2-ylidene)azanium is [H]/N=C(\C(C)=[NH2+])C(=O)O.
What is the InChIKey of (1-carboxy-1-iminopropan-2-ylidene)azanium?
The InChIKey is JVUGZKFGHFWCDG-WUJPMFQDSA-O. The full InChI is InChI=1S/C4H6N2O2/c1-2(5)3(6)4(7)8/h5-6H,1H3,(H,7,8)/p+1/b5-2?,6-3+.
What are the key properties of (1-carboxy-1-iminopropan-2-ylidene)azanium?
(1-carboxy-1-iminopropan-2-ylidene)azanium has a molecular weight of 115.11 g/mol, XLogP of -1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-1-iminopropan-2-ylidene)azanium is sourced from PubChem (CID 170598716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).