1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea

C15H15N5O5 — CID 4052831

IUPAC1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O5/c1-10-5-3-4-6-12(10)16-15(21)17-18(2)13-8-7-11(19(22)23)9-14(13)20(24)25/h3-9H,1-2H3,(H2,16,17,21)
InChIKeyNYNIGTDIZYEXCZ-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.98
Rot. Bonds5

About 1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea

1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea (PubChem CID 4052831) has the molecular formula C15H15N5O5 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea
PubChem CID4052831
Molecular FormulaC15H15N5O5
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O5/c1-10-5-3-4-6-12(10)16-15(21)17-18(2)13-8-7-11(19(22)23)9-14(13)20(24)25/h3-9H,1-2H3,(H2,16,17,21)
InChIKeyNYNIGTDIZYEXCZ-UHFFFAOYSA-N
XLogP2.98
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea
CID 4546965
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide
CID 9110807
3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
CID 3098044
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
N-[(2,4-dinitrophenyl)methyl]-2-methylaniline
CID 66221993
2-(N-ethyl-2,4-dinitroanilino)-N-(2-methoxyphenyl)acetamide
CID 51160125
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
(2R)-N-(2-methyl-5-nitrophenyl)-2-(2-nitrophenoxy)propanamide
CID 9205348
2-methyl-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 45097641
(2,4-dinitrophenyl)carbamic acid
CID 154114547

Frequently Asked Questions

What is the IUPAC name of 1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea?
The IUPAC name of 1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea (CID 4052831) is 1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea?
The canonical SMILES for 1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea?
The InChIKey is NYNIGTDIZYEXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O5/c1-10-5-3-4-6-12(10)16-15(21)17-18(2)13-8-7-11(19(22)23)9-14(13)20(24)25/h3-9H,1-2H3,(H2,16,17,21).
What are the key properties of 1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea?
1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea has a molecular weight of 345.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea is sourced from PubChem (CID 4052831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).