2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid

C10H15BrN2O2 — CID 90753191

IUPAC2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid
SMILES[H]/N=C(\C=C(C)CC)C(=NC(C)Br)C(=O)O
InChIInChI=1S/C10H15BrN2O2/c1-4-6(2)5-8(12)9(10(14)15)13-7(3)11/h5,7,12H,4H2,1-3H3,(H,14,15)/b6-5?,12-8+,13-9?
InChIKeyYXQHZYRDFYORBJ-LIQLWBPYSA-N
MW275.15 g/mol
LogP2.63
Rot. Bonds5

About 2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid

2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid (PubChem CID 90753191) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid.

Molecular Properties

Compound Name2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid
PubChem CID90753191
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid
SMILES[H]/N=C(\C=C(C)CC)C(=NC(C)Br)C(=O)O
InChIInChI=1S/C10H15BrN2O2/c1-4-6(2)5-8(12)9(10(14)15)13-7(3)11/h5,7,12H,4H2,1-3H3,(H,14,15)/b6-5?,12-8+,13-9?
InChIKeyYXQHZYRDFYORBJ-LIQLWBPYSA-N
XLogP2.63
TPSA73.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(E)-5-methylhept-4-en-3-imine
CID 123846053
(E)-3-methylpent-2-enoic acid
CID 5473433
2-imino-4-methylpent-3-enoic acid
CID 143316665
(Z)-4-methylhex-3-en-2-one
CID 12930146
2-bromo-2-iminoacetic acid
CID 151498749
sodium;hydride;2-iminopropanoic acid;2-methylbutane;propanoic acid
CID 175594507
(2E,4E)-5-methyl-3-propan-2-ylhepta-2,4-dien-2-ol
CID 143347257
4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
CID 163057960
2-methylpropyl 3-methylpent-2-enoate
CID 72951804
methyl (Z)-3-methylpent-2-enoate
CID 12524083
(E)-3,5-dimethylhept-4-en-2-one
CID 87291087
2-methylbutyl (E)-3-methylpent-2-enoate
CID 11321355

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid?
The IUPAC name of 2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid (CID 90753191) is 2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid.
What is the SMILES notation for 2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid?
The canonical SMILES for 2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid is [H]/N=C(\C=C(C)CC)C(=NC(C)Br)C(=O)O.
What is the InChIKey of 2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid?
The InChIKey is YXQHZYRDFYORBJ-LIQLWBPYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-4-6(2)5-8(12)9(10(14)15)13-7(3)11/h5,7,12H,4H2,1-3H3,(H,14,15)/b6-5?,12-8+,13-9?.
What are the key properties of 2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid?
2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid has a molecular weight of 275.15 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid is sourced from PubChem (CID 90753191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).