1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea

C15H23N3O4 — CID 111120929

IUPAC1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea
SMILESCCC(C)C(C)(O)CNC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4/c1-4-11(2)15(3,20)10-17-14(19)16-9-12-7-5-6-8-13(12)18(21)22/h5-8,11,20H,4,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyGCKWSJVQLZNRBX-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.19
Rot. Bonds7

About 1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea

1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea (PubChem CID 111120929) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea
PubChem CID111120929
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea
SMILESCCC(C)C(C)(O)CNC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4/c1-4-11(2)15(3,20)10-17-14(19)16-9-12-7-5-6-8-13(12)18(21)22/h5-8,11,20H,4,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyGCKWSJVQLZNRBX-UHFFFAOYSA-N
XLogP2.19
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.19
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

1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111120461
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120865
1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea
CID 97087452
1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 111120887
2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671354
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111121213
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
1-(2-hydroxy-2,3-dimethylpentyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 111120840
(2-nitrophenyl)methylcarbamic acid
CID 18621803

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea (CID 111120929) is 1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea is CCC(C)C(C)(O)CNC(=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea?
The InChIKey is GCKWSJVQLZNRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-4-11(2)15(3,20)10-17-14(19)16-9-12-7-5-6-8-13(12)18(21)22/h5-8,11,20H,4,9-10H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea?
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea has a molecular weight of 309.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea is sourced from PubChem (CID 111120929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).