1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea

C11H15N3O4 — CID 27870478

IUPAC1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
SMILESCOC[C@@H](C)NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-8(7-18-2)12-11(15)13-9-4-3-5-10(6-9)14(16)17/h3-6,8H,7H2,1-2H3,(H2,12,13,15)/t8-/m1/s1
InChIKeyOIYKKKUDCBPKLC-MRVPVSSYSA-N
MW253.26 g/mol
LogP1.75
Rot. Bonds5

About 1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea

1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea (PubChem CID 27870478) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
PubChem CID27870478
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
SMILESCOC[C@@H](C)NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-8(7-18-2)12-11(15)13-9-4-3-5-10(6-9)14(16)17/h3-6,8H,7H2,1-2H3,(H2,12,13,15)/t8-/m1/s1
InChIKeyOIYKKKUDCBPKLC-MRVPVSSYSA-N
XLogP1.75
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.75
H-Bond Donors ≤ 52
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-methoxy-3-(3-nitrophenyl)urea
CID 41474055
1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922
1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812290
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 971988
3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide
CID 38966621
4-[(2R)-1-methoxypropan-2-yl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 95154450
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea
CID 42939776
(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340549

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea (CID 27870478) is 1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea is COC[C@@H](C)NC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea?
The InChIKey is OIYKKKUDCBPKLC-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-8(7-18-2)12-11(15)13-9-4-3-5-10(6-9)14(16)17/h3-6,8H,7H2,1-2H3,(H2,12,13,15)/t8-/m1/s1.
What are the key properties of 1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea?
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea has a molecular weight of 253.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 27870478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).