1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea

C16H16N4O3 — CID 926783

IUPAC1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O3/c1-11-5-3-4-6-14(11)18-16(21)19-17-10-13-8-7-12(2)15(9-13)20(22)23/h3-10H,1-2H3,(H2,18,19,21)
InChIKeyPPTMPDYMZBGJSG-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.37
Rot. Bonds4

About 1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea

1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 926783) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
PubChem CID926783
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O3/c1-11-5-3-4-6-14(11)18-16(21)19-17-10-13-8-7-12(2)15(9-13)20(22)23/h3-10H,1-2H3,(H2,18,19,21)
InChIKeyPPTMPDYMZBGJSG-UHFFFAOYSA-N
XLogP3.37
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 135813958
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135731002
1-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 136781953
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3896969
N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4211406
1-(2-methylphenyl)-3-[(E)-(4-methylphenyl)methylideneamino]urea
CID 118673276
N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4679765
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 926819
1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 110533308
1-(2-methylphenyl)-3-[(Z)-(3-methylphenyl)methylideneamino]urea
CID 5420606
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 135688283
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5420635

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea (CID 926783) is 1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NN=Cc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is PPTMPDYMZBGJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-11-5-3-4-6-14(11)18-16(21)19-17-10-13-8-7-12(2)15(9-13)20(22)23/h3-10H,1-2H3,(H2,18,19,21).
What are the key properties of 1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 312.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 926783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).