N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide

C19H19BrN2O6S — CID 3790972

IUPACN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H19BrN2O6S/c20-15-5-3-4-14(10-15)11-21(16-8-9-29(26,27)13-16)19(23)12-28-18-7-2-1-6-17(18)22(24)25/h1-7,10,16H,8-9,11-13H2
InChIKeyDLQVBDPONXKHAL-UHFFFAOYSA-N
MW483.34 g/mol
LogP2.95
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide

N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide (PubChem CID 3790972) has the molecular formula C19H19BrN2O6S and a molecular weight of 483.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
PubChem CID3790972
Molecular FormulaC19H19BrN2O6S
Molecular Weight483.34 g/mol
Exact Mass482.01
IUPAC NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H19BrN2O6S/c20-15-5-3-4-14(10-15)11-21(16-8-9-29(26,27)13-16)19(23)12-28-18-7-2-1-6-17(18)22(24)25/h1-7,10,16H,8-9,11-13H2
InChIKeyDLQVBDPONXKHAL-UHFFFAOYSA-N
XLogP2.95
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide (CID 3790972) is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is DLQVBDPONXKHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O6S/c20-15-5-3-4-14(10-15)11-21(16-8-9-29(26,27)13-16)19(23)12-28-18-7-2-1-6-17(18)22(24)25/h1-7,10,16H,8-9,11-13H2.
What are the key properties of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide?
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 483.34 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 3790972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).