4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid

C11H13BrN2O4 — CID 65341481

IUPAC4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
SMILESCN(CCCC(=O)O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-13(6-2-3-11(15)16)10-7-8(12)4-5-9(10)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyKESJEIDIBJPTOO-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.66
Rot. Bonds6

About 4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid

4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid (PubChem CID 65341481) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
PubChem CID65341481
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
SMILESCN(CCCC(=O)O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-13(6-2-3-11(15)16)10-7-8(12)4-5-9(10)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyKESJEIDIBJPTOO-UHFFFAOYSA-N
XLogP2.66
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.66
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

4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid
CID 62375711
5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
CID 90077972
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide
CID 97231120
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfinamide
CID 142334328
N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide
CID 133303962
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid
CID 65341760

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid?
The IUPAC name of 4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid (CID 65341481) is 4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid.
What is the SMILES notation for 4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid?
The canonical SMILES for 4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid is CN(CCCC(=O)O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid?
The InChIKey is KESJEIDIBJPTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-13(6-2-3-11(15)16)10-7-8(12)4-5-9(10)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid?
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid has a molecular weight of 317.14 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid is sourced from PubChem (CID 65341481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).