carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid

C22H15N3O10 — CID 174823483

IUPACcarbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid
SMILESNC(=O)NC(N)=O.O=C(O)c1c(C(=O)O)c2ccc3cccc4cc(C(=O)O)c(c1C(=O)O)c2c34
InChIInChI=1S/C20H10O8.C2H5N3O2/c21-17(22)10-6-8-3-1-2-7-4-5-9-12(11(7)8)13(10)15(19(25)26)16(20(27)28)14(9)18(23)24;3-1(6)5-2(4)7/h1-6H,(H,21,22)(H,23,24)(H,25,26)(H,27,28);(H5,3,4,5,6,7)
InChIKeyCPAQUKZBUKXISP-UHFFFAOYSA-N
MW481.37 g/mol
LogP2.11
Rot. Bonds4

About carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid

carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid (PubChem CID 174823483) has the molecular formula C22H15N3O10 and a molecular weight of 481.37 g/mol. Its IUPAC name is carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Namecarbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid
PubChem CID174823483
Molecular FormulaC22H15N3O10
Molecular Weight481.37 g/mol
Exact Mass481.08
IUPAC Namecarbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid
SMILESNC(=O)NC(N)=O.O=C(O)c1c(C(=O)O)c2ccc3cccc4cc(C(=O)O)c(c1C(=O)O)c2c34
InChIInChI=1S/C20H10O8.C2H5N3O2/c21-17(22)10-6-8-3-1-2-7-4-5-9-12(11(7)8)13(10)15(19(25)26)16(20(27)28)14(9)18(23)24;3-1(6)5-2(4)7/h1-6H,(H,21,22)(H,23,24)(H,25,26)(H,27,28);(H5,3,4,5,6,7)
InChIKeyCPAQUKZBUKXISP-UHFFFAOYSA-N
XLogP2.11
TPSA247.41 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 52.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid
CID 162083064
octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
CID 101396201
pyrene-1,2,6,7-tetracarboxylic acid
CID 19093279
CID 175900805
CID 175900805
heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene-5,6,16,19-tetracarboxylic acid
CID 159720700
potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride
CID 175062872
benzo[a]anthracene-1,2-dicarboxylic acid
CID 174918266
1-(hydrazinecarbonyl)perylene-2-carboxylic acid
CID 87405110
(2-aminopyren-1-yl)-phenylmethanone
CID 154364824
5-methoxynaphthalene-2,3-dicarboxylic acid
CID 10467078
anthracene-1,9-dicarboxylic acid
CID 13155838
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001

Frequently Asked Questions

What is the IUPAC name of carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid?
The IUPAC name of carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid (CID 174823483) is carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid is NC(=O)NC(N)=O.O=C(O)c1c(C(=O)O)c2ccc3cccc4cc(C(=O)O)c(c1C(=O)O)c2c34.
What is the InChIKey of carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid?
The InChIKey is CPAQUKZBUKXISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O8.C2H5N3O2/c21-17(22)10-6-8-3-1-2-7-4-5-9-12(11(7)8)13(10)15(19(25)26)16(20(27)28)14(9)18(23)24;3-1(6)5-2(4)7/h1-6H,(H,21,22)(H,23,24)(H,25,26)(H,27,28);(H5,3,4,5,6,7).
What are the key properties of carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid?
carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid has a molecular weight of 481.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 174823483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).