(5-bromo-2-nitro-N-propan-2-ylanilino) acetate

C11H13BrN2O4 — CID 57124480

IUPAC(5-bromo-2-nitro-N-propan-2-ylanilino) acetate
SMILESCC(=O)ON(c1cc(Br)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H13BrN2O4/c1-7(2)13(18-8(3)15)11-6-9(12)4-5-10(11)14(16)17/h4-7H,1-3H3
InChIKeyOHFWRWAGSSACQJ-UHFFFAOYSA-N
MW317.14 g/mol
LogP3.05
Rot. Bonds4

About (5-bromo-2-nitro-N-propan-2-ylanilino) acetate

(5-bromo-2-nitro-N-propan-2-ylanilino) acetate (PubChem CID 57124480) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is (5-bromo-2-nitro-N-propan-2-ylanilino) acetate.

Molecular Properties

Compound Name(5-bromo-2-nitro-N-propan-2-ylanilino) acetate
PubChem CID57124480
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name(5-bromo-2-nitro-N-propan-2-ylanilino) acetate
SMILESCC(=O)ON(c1cc(Br)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H13BrN2O4/c1-7(2)13(18-8(3)15)11-6-9(12)4-5-10(11)14(16)17/h4-7H,1-3H3
InChIKeyOHFWRWAGSSACQJ-UHFFFAOYSA-N
XLogP3.05
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5-bromo-2-nitro-N-propan-2-ylanilino) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-2-nitrophenyl)ethyl acetate
CID 174400774
3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid
CID 65341760
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
CID 134507874
1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
CID 131270198
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide
CID 97231120
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfinamide
CID 142334328
5-bromo-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643222
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
(4-bromo-2-nitrophenyl) ethaneperoxoate
CID 87725155
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-nitro-N-propan-2-ylanilino) acetate?
The IUPAC name of (5-bromo-2-nitro-N-propan-2-ylanilino) acetate (CID 57124480) is (5-bromo-2-nitro-N-propan-2-ylanilino) acetate.
What is the SMILES notation for (5-bromo-2-nitro-N-propan-2-ylanilino) acetate?
The canonical SMILES for (5-bromo-2-nitro-N-propan-2-ylanilino) acetate is CC(=O)ON(c1cc(Br)ccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of (5-bromo-2-nitro-N-propan-2-ylanilino) acetate?
The InChIKey is OHFWRWAGSSACQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-7(2)13(18-8(3)15)11-6-9(12)4-5-10(11)14(16)17/h4-7H,1-3H3.
What are the key properties of (5-bromo-2-nitro-N-propan-2-ylanilino) acetate?
(5-bromo-2-nitro-N-propan-2-ylanilino) acetate has a molecular weight of 317.14 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-nitro-N-propan-2-ylanilino) acetate is sourced from PubChem (CID 57124480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).