(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide

C12H16BrN3O3 — CID 97231120

IUPAC(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide
SMILESCNC(=O)[C@H](C)CN(C)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O3/c1-8(12(17)14-2)7-15(3)11-6-9(13)4-5-10(11)16(18)19/h4-6,8H,7H2,1-3H3,(H,14,17)/t8-/m1/s1
InChIKeySOXYWJNKAZLKMH-MRVPVSSYSA-N
MW330.18 g/mol
LogP2.18
Rot. Bonds5

About (2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide

(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide (PubChem CID 97231120) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is (2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide.

Molecular Properties

Compound Name(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide
PubChem CID97231120
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide
SMILESCNC(=O)[C@H](C)CN(C)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O3/c1-8(12(17)14-2)7-15(3)11-6-9(13)4-5-10(11)16(18)19/h4-6,8H,7H2,1-3H3,(H,14,17)/t8-/m1/s1
InChIKeySOXYWJNKAZLKMH-MRVPVSSYSA-N
XLogP2.18
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.18
H-Bond Donors ≤ 51
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

methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
3-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]-N,2-dimethylpropanamide
CID 106917521
5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
CID 90077972
3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide
CID 106916389
3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid
CID 65341760
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfinamide
CID 142334328
3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82989102
(5-bromo-2-nitro-N-propan-2-ylanilino) acetate
CID 57124480
N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79660873
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide?
The IUPAC name of (2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide (CID 97231120) is (2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide.
What is the SMILES notation for (2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide?
The canonical SMILES for (2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide is CNC(=O)[C@H](C)CN(C)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of (2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide?
The InChIKey is SOXYWJNKAZLKMH-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-8(12(17)14-2)7-15(3)11-6-9(13)4-5-10(11)16(18)19/h4-6,8H,7H2,1-3H3,(H,14,17)/t8-/m1/s1.
What are the key properties of (2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide?
(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide has a molecular weight of 330.18 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide is sourced from PubChem (CID 97231120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).