1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea

C13H10Cl2N4O3 — CID 4652722

IUPAC1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea
SMILESO=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N4O3/c14-9-6-5-8(7-10(9)15)16-13(20)18-17-11-3-1-2-4-12(11)19(21)22/h1-7,17H,(H2,16,18,20)
InChIKeyCOWVNMOMQWZPDD-UHFFFAOYSA-N
MW341.15 g/mol
LogP4.05
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea

1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea (PubChem CID 4652722) has the molecular formula C13H10Cl2N4O3 and a molecular weight of 341.15 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea
PubChem CID4652722
Molecular FormulaC13H10Cl2N4O3
Molecular Weight341.15 g/mol
Exact Mass340.01
IUPAC Name1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea
SMILESO=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N4O3/c14-9-6-5-8(7-10(9)15)16-13(20)18-17-11-3-1-2-4-12(11)19(21)22/h1-7,17H,(H2,16,18,20)
InChIKeyCOWVNMOMQWZPDD-UHFFFAOYSA-N
XLogP4.05
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 54.05
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

CID 598987
CID 598987
CID 3370491
CID 3370491
CID 3664106
CID 3664106
CID 3664107
CID 3664107
CID 3657919
CID 3657919
CID 4082636
CID 4082636
CID 4423969
CID 4423969
CID 3954775
CID 3954775
CID 478226
CID 478226
CID 3407848
CID 3407848
CID 46497831
CID 46497831
CID 46497832
CID 46497832

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea (CID 4652722) is 1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea is O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea?
The InChIKey is COWVNMOMQWZPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O3/c14-9-6-5-8(7-10(9)15)16-13(20)18-17-11-3-1-2-4-12(11)19(21)22/h1-7,17H,(H2,16,18,20).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea?
1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea has a molecular weight of 341.15 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2-nitroanilino)urea is sourced from PubChem (CID 4652722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).