(5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate

C20H16N4O7 — CID 88807543

IUPAC(5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate
SMILESCc1ccc(N=C=O)cc1OC(=O)NC1(NC(=O)Oc2cc(N=C=O)ccc2C)CO1
InChIInChI=1S/C20H16N4O7/c1-12-3-5-14(21-10-25)7-16(12)30-18(27)23-20(9-29-20)24-19(28)31-17-8-15(22-11-26)6-4-13(17)2/h3-8H,9H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyOGGNFWZQSSSKEY-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.80
Rot. Bonds6

About (5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate

(5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate (PubChem CID 88807543) has the molecular formula C20H16N4O7 and a molecular weight of 424.37 g/mol. Its IUPAC name is (5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate.

Molecular Properties

Compound Name(5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate
PubChem CID88807543
Molecular FormulaC20H16N4O7
Molecular Weight424.37 g/mol
Exact Mass424.10
IUPAC Name(5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate
SMILESCc1ccc(N=C=O)cc1OC(=O)NC1(NC(=O)Oc2cc(N=C=O)ccc2C)CO1
InChIInChI=1S/C20H16N4O7/c1-12-3-5-14(21-10-25)7-16(12)30-18(27)23-20(9-29-20)24-19(28)31-17-8-15(22-11-26)6-4-13(17)2/h3-8H,9H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyOGGNFWZQSSSKEY-UHFFFAOYSA-N
XLogP2.80
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate?
The IUPAC name of (5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate (CID 88807543) is (5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate.
What is the SMILES notation for (5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate?
The canonical SMILES for (5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate is Cc1ccc(N=C=O)cc1OC(=O)NC1(NC(=O)Oc2cc(N=C=O)ccc2C)CO1.
What is the InChIKey of (5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate?
The InChIKey is OGGNFWZQSSSKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O7/c1-12-3-5-14(21-10-25)7-16(12)30-18(27)23-20(9-29-20)24-19(28)31-17-8-15(22-11-26)6-4-13(17)2/h3-8H,9H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of (5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate?
(5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate has a molecular weight of 424.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate is sourced from PubChem (CID 88807543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).