1-(3-methylphenyl)-1-(3-nitrophenyl)urea

C14H13N3O3 — CID 175036473

IUPAC1-(3-methylphenyl)-1-(3-nitrophenyl)urea
SMILESCc1cccc(N(C(N)=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13N3O3/c1-10-4-2-5-11(8-10)16(14(15)18)12-6-3-7-13(9-12)17(19)20/h2-9H,1H3,(H2,15,18)
InChIKeyCHHFIBMJBAYGGP-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.12
Rot. Bonds3

About 1-(3-methylphenyl)-1-(3-nitrophenyl)urea

1-(3-methylphenyl)-1-(3-nitrophenyl)urea (PubChem CID 175036473) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-1-(3-nitrophenyl)urea
PubChem CID175036473
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name1-(3-methylphenyl)-1-(3-nitrophenyl)urea
SMILESCc1cccc(N(C(N)=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13N3O3/c1-10-4-2-5-11(8-10)16(14(15)18)12-6-3-7-13(9-12)17(19)20/h2-9H,1H3,(H2,15,18)
InChIKeyCHHFIBMJBAYGGP-UHFFFAOYSA-N
XLogP3.12
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-3-nitrobenzene
CID 7422
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
1,1-bis(3-nitrophenyl)guanidine
CID 54492138
1,3-dinitrobenzene;3-methylaniline
CID 158923372
N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889987
N'-ethyl-N'-(3-methylphenyl)-N-(3-nitrophenyl)oxamide
CID 108513389
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
N,N-dichloro-3-nitroaniline
CID 119097534
1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide
CID 174838566
N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide
CID 90125553
1-bromo-1-(3-methylphenyl)urea;pyrimidine
CID 174887918

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1-(3-nitrophenyl)urea?
The IUPAC name of 1-(3-methylphenyl)-1-(3-nitrophenyl)urea (CID 175036473) is 1-(3-methylphenyl)-1-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(3-methylphenyl)-1-(3-nitrophenyl)urea?
The canonical SMILES for 1-(3-methylphenyl)-1-(3-nitrophenyl)urea is Cc1cccc(N(C(N)=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-1-(3-nitrophenyl)urea?
The InChIKey is CHHFIBMJBAYGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-10-4-2-5-11(8-10)16(14(15)18)12-6-3-7-13(9-12)17(19)20/h2-9H,1H3,(H2,15,18).
What are the key properties of 1-(3-methylphenyl)-1-(3-nitrophenyl)urea?
1-(3-methylphenyl)-1-(3-nitrophenyl)urea has a molecular weight of 271.28 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1-(3-nitrophenyl)urea is sourced from PubChem (CID 175036473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).