1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea

C13H15F2N3O3 — CID 127266317

IUPAC1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCc1c(NC(=O)NC(C(F)F)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15F2N3O3/c1-7-9(3-2-4-10(7)18(20)21)16-13(19)17-11(12(14)15)8-5-6-8/h2-4,8,11-12H,5-6H2,1H3,(H2,16,17,19)
InChIKeyKMLUKHQTJBUNFH-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.07
Rot. Bonds5

About 1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea

1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea (PubChem CID 127266317) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea
PubChem CID127266317
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCc1c(NC(=O)NC(C(F)F)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15F2N3O3/c1-7-9(3-2-4-10(7)18(20)21)16-13(19)17-11(12(14)15)8-5-6-8/h2-4,8,11-12H,5-6H2,1H3,(H2,16,17,19)
InChIKeyKMLUKHQTJBUNFH-UHFFFAOYSA-N
XLogP3.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.07
H-Bond Donors ≤ 52
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

2-acetamido-2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 51272573
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953
3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995
3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107810967
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
2,2,3,3-tetrafluoro-N-(2-methyl-3-nitrophenyl)propanamide
CID 103731946
1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
CID 126821448
(2-methyl-3-nitrophenyl)urea
CID 22416531
N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119676039
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea (CID 127266317) is 1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea is Cc1c(NC(=O)NC(C(F)F)C2CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea?
The InChIKey is KMLUKHQTJBUNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c1-7-9(3-2-4-10(7)18(20)21)16-13(19)17-11(12(14)15)8-5-6-8/h2-4,8,11-12H,5-6H2,1H3,(H2,16,17,19).
What are the key properties of 1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea?
1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea has a molecular weight of 299.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 127266317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).