1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea

C17H17N3O4 — CID 31683295

IUPAC1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea
SMILESO=C(NC[C@@H]1COc2ccccc2C1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c21-17(19-14-5-3-6-15(9-14)20(22)23)18-10-12-8-13-4-1-2-7-16(13)24-11-12/h1-7,9,12H,8,10-11H2,(H2,18,19,21)/t12-/m1/s1
InChIKeyRIUZWSNZLNEDBF-GFCCVEGCSA-N
MW327.34 g/mol
LogP2.97
Rot. Bonds4

About 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea

1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea (PubChem CID 31683295) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea
PubChem CID31683295
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea
SMILESO=C(NC[C@@H]1COc2ccccc2C1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c21-17(19-14-5-3-6-15(9-14)20(22)23)18-10-12-8-13-4-1-2-7-16(13)24-11-12/h1-7,9,12H,8,10-11H2,(H2,18,19,21)/t12-/m1/s1
InChIKeyRIUZWSNZLNEDBF-GFCCVEGCSA-N
XLogP2.97
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.97
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-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 39972974
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylurea
CID 47117479
[2-(3-nitroanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407208
1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea
CID 122394482
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 51212154
1-benzhydryl-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea
CID 55769875
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea
CID 86855198
1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
CID 47085310
1-(3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888832
(2E,4E)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)hexa-2,4-dienamide
CID 47143635
N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide
CID 16886565

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea (CID 31683295) is 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea is O=C(NC[C@@H]1COc2ccccc2C1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea?
The InChIKey is RIUZWSNZLNEDBF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-17(19-14-5-3-6-15(9-14)20(22)23)18-10-12-8-13-4-1-2-7-16(13)24-11-12/h1-7,9,12H,8,10-11H2,(H2,18,19,21)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea?
1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea has a molecular weight of 327.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 31683295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).