3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid

C12H15BrN2O4 — CID 65341760

IUPAC3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid
SMILESCCN(c1cc(Br)ccc1[N+](=O)[O-])C(C)CC(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-3-14(8(2)6-12(16)17)11-7-9(13)4-5-10(11)15(18)19/h4-5,7-8H,3,6H2,1-2H3,(H,16,17)
InChIKeyUREOOWCPMHRXJQ-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.05
Rot. Bonds6

About 3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid

3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid (PubChem CID 65341760) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid
PubChem CID65341760
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid
SMILESCCN(c1cc(Br)ccc1[N+](=O)[O-])C(C)CC(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-3-14(8(2)6-12(16)17)11-7-9(13)4-5-10(11)15(18)19/h4-5,7-8H,3,6H2,1-2H3,(H,16,17)
InChIKeyUREOOWCPMHRXJQ-UHFFFAOYSA-N
XLogP3.05
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.05
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

3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
2-(4-bromo-N-butan-2-yl-2-nitroanilino)acetic acid
CID 55024985
3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid
CID 62828330
2-(5-bromo-N-ethyl-2-nitroanilino)ethanol
CID 65343582
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
(5-bromo-2-nitro-N-propan-2-ylanilino) acetate
CID 57124480
(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide
CID 97231120
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfinamide
CID 142334328

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid?
The IUPAC name of 3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid (CID 65341760) is 3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid.
What is the SMILES notation for 3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid?
The canonical SMILES for 3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid is CCN(c1cc(Br)ccc1[N+](=O)[O-])C(C)CC(=O)O.
What is the InChIKey of 3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid?
The InChIKey is UREOOWCPMHRXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-3-14(8(2)6-12(16)17)11-7-9(13)4-5-10(11)15(18)19/h4-5,7-8H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid?
3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid has a molecular weight of 331.17 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid is sourced from PubChem (CID 65341760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).