1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole

C7H8N4O3 — CID 174318512

IUPAC1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole
SMILESNC(=O)NC(=O)N=C=O.c1cc[nH]c1
InChIInChI=1S/C4H5N.C3H3N3O3/c1-2-4-5-3-1;4-2(8)6-3(9)5-1-7/h1-5H;(H3,4,6,8,9)
InChIKeyYKGHQXPVYOERCO-UHFFFAOYSA-N
MW196.17 g/mol
LogP0.13
Rot. Bonds

About 1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole

1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole (PubChem CID 174318512) has the molecular formula C7H8N4O3 and a molecular weight of 196.17 g/mol. Its IUPAC name is 1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole.

Molecular Properties

Compound Name1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole
PubChem CID174318512
Molecular FormulaC7H8N4O3
Molecular Weight196.17 g/mol
Exact Mass196.06
IUPAC Name1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole
SMILESNC(=O)NC(=O)N=C=O.c1cc[nH]c1
InChIInChI=1S/C4H5N.C3H3N3O3/c1-2-4-5-3-1;4-2(8)6-3(9)5-1-7/h1-5H;(H3,4,6,8,9)
InChIKeyYKGHQXPVYOERCO-UHFFFAOYSA-N
XLogP0.13
TPSA117.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbamoylurea;1,6-diisocyanatohexane
CID 160742694
acetylene;1H-pyrrole
CID 22564394
acetyl chloride;1H-pyrrole
CID 88545502
benzhydrylbenzene;carbamoylurea;isocyanic acid
CID 174949846
carbamoylurea;isocyanic acid;oxalonitrile
CID 174975080
CID 174966153
CID 174966153
(N'-benzylsulfanylcarbamimidoyl)urea
CID 154427423
1H-pyrrole;sulfane;zinc
CID 160744760
1H-pyrrole;hydrochloride;hydrofluoride
CID 158001097
benzene;methane;1H-pyrrole
CID 174843478
1H-pyrrole;silane;tetrahydrofluoride
CID 174637179
CID 175472518
CID 175472518

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole?
The IUPAC name of 1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole (CID 174318512) is 1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole.
What is the SMILES notation for 1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole?
The canonical SMILES for 1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole is NC(=O)NC(=O)N=C=O.c1cc[nH]c1.
What is the InChIKey of 1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole?
The InChIKey is YKGHQXPVYOERCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.C3H3N3O3/c1-2-4-5-3-1;4-2(8)6-3(9)5-1-7/h1-5H;(H3,4,6,8,9).
What are the key properties of 1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole?
1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole has a molecular weight of 196.17 g/mol, XLogP of 0.13, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-3-(oxomethylidene)urea;1H-pyrrole is sourced from PubChem (CID 174318512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).