1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea

C19H21N3O4 — CID 54467903

IUPAC1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2ccccc2)C(N)=O)[C@@H]1O
InChIInChI=1S/C19H21N3O4/c1-19(2)15-9-8-13(22(25)26)10-14(15)16(17(19)23)21(18(20)24)11-12-6-4-3-5-7-12/h3-10,16-17,23H,11H2,1-2H3,(H2,20,24)/t16-,17+/m1/s1
InChIKeyXGGIWGMOWQDCPC-SJORKVTESA-N
MW355.39 g/mol
LogP2.87
Rot. Bonds4

About 1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea

1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea (PubChem CID 54467903) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea.

Molecular Properties

Compound Name1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea
PubChem CID54467903
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2ccccc2)C(N)=O)[C@@H]1O
InChIInChI=1S/C19H21N3O4/c1-19(2)15-9-8-13(22(25)26)10-14(15)16(17(19)23)21(18(20)24)11-12-6-4-3-5-7-12/h3-10,16-17,23H,11H2,1-2H3,(H2,20,24)/t16-,17+/m1/s1
InChIKeyXGGIWGMOWQDCPC-SJORKVTESA-N
XLogP2.87
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.87
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

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4,11,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid;4,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid;4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea?
The IUPAC name of 1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea (CID 54467903) is 1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea.
What is the SMILES notation for 1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea?
The canonical SMILES for 1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea is CC1(C)c2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2ccccc2)C(N)=O)[C@@H]1O.
What is the InChIKey of 1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea?
The InChIKey is XGGIWGMOWQDCPC-SJORKVTESA-N. The full InChI is InChI=1S/C19H21N3O4/c1-19(2)15-9-8-13(22(25)26)10-14(15)16(17(19)23)21(18(20)24)11-12-6-4-3-5-7-12/h3-10,16-17,23H,11H2,1-2H3,(H2,20,24)/t16-,17+/m1/s1.
What are the key properties of 1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea?
1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea has a molecular weight of 355.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea is sourced from PubChem (CID 54467903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).