1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C22H18N4O4 — CID 11406975

IUPAC1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cc([N+](=O)[O-])cc4c3CNC4=O)cc2)c1
InChIInChI=1S/C22H18N4O4/c1-13-3-2-4-16(9-13)25-22(28)24-15-7-5-14(6-8-15)18-10-17(26(29)30)11-19-20(18)12-23-21(19)27/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,28)
InChIKeyMNHPLUUSUSVPPT-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.46
Rot. Bonds4

About 1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 11406975) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
PubChem CID11406975
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cc([N+](=O)[O-])cc4c3CNC4=O)cc2)c1
InChIInChI=1S/C22H18N4O4/c1-13-3-2-4-16(9-13)25-22(28)24-15-7-5-14(6-8-15)18-10-17(26(29)30)11-19-20(18)12-23-21(19)27/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,28)
InChIKeyMNHPLUUSUSVPPT-UHFFFAOYSA-N
XLogP4.46
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 5329880
1-(3-methylphenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11360304
1-(3-methylphenyl)-3-[4-(3-oxo-1,2-dihydroisoindol-4-yl)phenyl]urea
CID 70690322
1-[4-(7-methoxy-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
CID 5329914
1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea
CID 5329877
1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
CID 5329907
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
1-(4-chlorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11372347
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11350703
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 11406975) is 1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is Cc1cccc(NC(=O)Nc2ccc(-c3cc([N+](=O)[O-])cc4c3CNC4=O)cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is MNHPLUUSUSVPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-13-3-2-4-16(9-13)25-22(28)24-15-7-5-14(6-8-15)18-10-17(26(29)30)11-19-20(18)12-23-21(19)27/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,28).
What are the key properties of 1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 402.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 11406975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).