1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea

C12H17N3O3 — CID 94031767

IUPAC1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCC[C@H](C)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-4-9(2)14(3)12(16)13-10-5-7-11(8-6-10)15(17)18/h5-9H,4H2,1-3H3,(H,13,16)/t9-/m0/s1
InChIKeyNRANTYDZEUJFHK-VIFPVBQESA-N
MW251.29 g/mol
LogP2.86
Rot. Bonds4

About 1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea

1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea (PubChem CID 94031767) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
PubChem CID94031767
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCC[C@H](C)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-4-9(2)14(3)12(16)13-10-5-7-11(8-6-10)15(17)18/h5-9H,4H2,1-3H3,(H,13,16)/t9-/m0/s1
InChIKeyNRANTYDZEUJFHK-VIFPVBQESA-N
XLogP2.86
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.86
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-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
CID 54946123
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid
CID 104503290
1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea
CID 134040562
(2R)-N-[4-(dimethylamino)phenyl]-2-(4-nitrophenyl)propanamide
CID 2111469
1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914142
1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
CID 174381000
1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
CID 111119441

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea (CID 94031767) is 1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea is CC[C@H](C)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea?
The InChIKey is NRANTYDZEUJFHK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-9(2)14(3)12(16)13-10-5-7-11(8-6-10)15(17)18/h5-9H,4H2,1-3H3,(H,13,16)/t9-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea?
1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea has a molecular weight of 251.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 94031767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).