[amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate

C8H14N4O4 — CID 139040123

IUPAC[amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate
SMILESCC(=O)[O-].NC(=[NH2+])NC(=O)c1ccc[nH]1.O
InChIInChI=1S/C6H8N4O.C2H4O2.H2O/c7-6(8)10-5(11)4-2-1-3-9-4;1-2(3)4;/h1-3,9H,(H4,7,8,10,11);1H3,(H,3,4);1H2
InChIKeyMPLSVBWUPVLECN-UHFFFAOYSA-N
MW230.22 g/mol
LogP-4.25
Rot. Bonds1

About [amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate

[amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate (PubChem CID 139040123) has the molecular formula C8H14N4O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is [amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate.

Molecular Properties

Compound Name[amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate
PubChem CID139040123
Molecular FormulaC8H14N4O4
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name[amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate
SMILESCC(=O)[O-].NC(=[NH2+])NC(=O)c1ccc[nH]1.O
InChIInChI=1S/C6H8N4O.C2H4O2.H2O/c7-6(8)10-5(11)4-2-1-3-9-4;1-2(3)4;/h1-3,9H,(H4,7,8,10,11);1H3,(H,3,4);1H2
InChIKeyMPLSVBWUPVLECN-UHFFFAOYSA-N
XLogP-4.25
TPSA168.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-4.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 18712343
N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide
CID 101271283
sodium 1H-pyrrole-2-carboxylate
CID 23665788
gold(1+);1H-pyrrole-2-carboxylate
CID 175933038
chromium(3+);tris(1H-pyrrole-2-carboxylate)
CID 161170868
5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate
CID 8872528
N-(2-aminopropyl)-1H-pyrrole-2-carboxamide
CID 63732088
N-[2-[2-aminoethyl(methyl)amino]acetyl]-1H-pyrrole-2-carboxamide
CID 62686626
[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate
CID 65211850
indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate
CID 23187753
2-[(Z)-3-(1H-pyrrol-2-yl)but-2-en-2-yl]-1H-pyrrole
CID 132819412
2-hydroxyimino-1-(1H-pyrrol-2-yl)propan-1-one
CID 130953558

Frequently Asked Questions

What is the IUPAC name of [amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate?
The IUPAC name of [amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate (CID 139040123) is [amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate.
What is the SMILES notation for [amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate?
The canonical SMILES for [amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate is CC(=O)[O-].NC(=[NH2+])NC(=O)c1ccc[nH]1.O.
What is the InChIKey of [amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate?
The InChIKey is MPLSVBWUPVLECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O.C2H4O2.H2O/c7-6(8)10-5(11)4-2-1-3-9-4;1-2(3)4;/h1-3,9H,(H4,7,8,10,11);1H3,(H,3,4);1H2.
What are the key properties of [amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate?
[amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate has a molecular weight of 230.22 g/mol, XLogP of -4.25, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(1H-pyrrole-2-carbonylamino)methylidene]azanium;acetate;hydrate is sourced from PubChem (CID 139040123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).